4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C17H28N5O5P — CID 14775402

IUPAC4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC1(C)CN1P(=O)(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)N1CC1(C)C
InChIInChI=1S/C17H28N5O5P/c1-16(2)9-21(16)28(26,22-10-17(22,3)4)19-13-5-6-20(15(25)18-13)14-7-11(24)12(8-23)27-14/h5-6,11-12,14,23-24H,7-10H2,1-4H3,(H,18,19,25,26)/t11-,12+,14+,21?,22?,28?/m0/s1
InChIKeyVICBCLZTPWIZBW-ZGXBXBPPSA-N
MW413.42 g/mol
LogP0.59
Rot. Bonds6

About 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 14775402) has the molecular formula C17H28N5O5P and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID14775402
Molecular FormulaC17H28N5O5P
Molecular Weight413.42 g/mol
Exact Mass413.18
IUPAC Name4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC1(C)CN1P(=O)(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)N1CC1(C)C
InChIInChI=1S/C17H28N5O5P/c1-16(2)9-21(16)28(26,22-10-17(22,3)4)19-13-5-6-20(15(25)18-13)14-7-11(24)12(8-23)27-14/h5-6,11-12,14,23-24H,7-10H2,1-4H3,(H,18,19,25,26)/t11-,12+,14+,21?,22?,28?/m0/s1
InChIKeyVICBCLZTPWIZBW-ZGXBXBPPSA-N
XLogP0.59
TPSA119.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 14775400
CID 122234032
CID 122234032
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 15375899
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-4-carboxamide
CID 10958519
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
CID 10779105
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14698388

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 14775402) is 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CC1(C)CN1P(=O)(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)N1CC1(C)C.
What is the InChIKey of 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is VICBCLZTPWIZBW-ZGXBXBPPSA-N. The full InChI is InChI=1S/C17H28N5O5P/c1-16(2)9-21(16)28(26,22-10-17(22,3)4)19-13-5-6-20(15(25)18-13)14-7-11(24)12(8-23)27-14/h5-6,11-12,14,23-24H,7-10H2,1-4H3,(H,18,19,25,26)/t11-,12+,14+,21?,22?,28?/m0/s1.
What are the key properties of 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 413.42 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 14775402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).