Chemical Components in the PDB

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UBI : Summary

Code

UBI

One-letter code

U

Molecule name

2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,5R)-5-[5-(2-methylpropylcarbamoyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C14 H22 N3 O9 P

Formal charge

0

Molecular weight

407.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(C(=O)NCC(C)C)=C1)CC2O
SMILES CACTVS 3.370 CC(C)CNC(=O)C1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CNC(=O)C1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CC(C)CNC(=O)C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CNC(=O)C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H22N3O9P/c1-7(2)4-15-12(19)8-5-17(14(21)16-13(8)20)11-3-9(18)10(26-11)6-25-27(22,23)24/h5,7,9-11,18H,3-4,6H2,1-2H3,(H,15,19)(H,16,20,21)(H2,22,23,24)/t9-,10+,11+/m0/s1

IUPAC InChI key

MVIGTWKPLCSGIV-HBNTYKKESA-N
UBI

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DU

Defined at

2012-11-07

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned