[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid

C11H17N4O5P — CID 135566536

IUPAC[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid
SMILESO=c1[nH]cnc2c(CN[C@H](CO)CCP(=O)(O)O)c[nH]c12
InChIInChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1
InChIKeyYYXVNWBGVIIBOW-QMMMGPOBSA-N
MW316.25 g/mol
LogP-0.73
Rot. Bonds7

About [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid

[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid (PubChem CID 135566536) has the molecular formula C11H17N4O5P and a molecular weight of 316.25 g/mol. Its IUPAC name is [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid
PubChem CID135566536
Molecular FormulaC11H17N4O5P
Molecular Weight316.25 g/mol
Exact Mass316.09
IUPAC Name[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid
SMILESO=c1[nH]cnc2c(CN[C@H](CO)CCP(=O)(O)O)c[nH]c12
InChIInChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1
InChIKeyYYXVNWBGVIIBOW-QMMMGPOBSA-N
XLogP-0.73
TPSA151.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid?
The IUPAC name of [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid (CID 135566536) is [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid.
What is the SMILES notation for [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid?
The canonical SMILES for [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid is O=c1[nH]cnc2c(CN[C@H](CO)CCP(=O)(O)O)c[nH]c12.
What is the InChIKey of [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid?
The InChIKey is YYXVNWBGVIIBOW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1.
What are the key properties of [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid?
[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid has a molecular weight of 316.25 g/mol, XLogP of -0.73, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid is sourced from PubChem (CID 135566536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).