[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid

C11H16FN4O6P — CID 71465414

IUPAC[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CN[C@H](CO)CC(F)P(=O)(O)O)c2[nH]1
InChIInChI=1S/C11H16FN4O6P/c12-7(23(20,21)22)1-6(4-17)13-2-5-3-14-9-8(5)15-11(19)16-10(9)18/h3,6-7,13-14,17H,1-2,4H2,(H2,20,21,22)(H2,15,16,18,19)/t6-,7?/m0/s1
InChIKeyROCZNJWETUQFDD-PKPIPKONSA-N
MW350.24 g/mol
LogP-1.14
Rot. Bonds7

About [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid

[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid (PubChem CID 71465414) has the molecular formula C11H16FN4O6P and a molecular weight of 350.24 g/mol. Its IUPAC name is [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid
PubChem CID71465414
Molecular FormulaC11H16FN4O6P
Molecular Weight350.24 g/mol
Exact Mass350.08
IUPAC Name[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid
SMILESO=c1[nH]c(=O)c2[nH]cc(CN[C@H](CO)CC(F)P(=O)(O)O)c2[nH]1
InChIInChI=1S/C11H16FN4O6P/c12-7(23(20,21)22)1-6(4-17)13-2-5-3-14-9-8(5)15-11(19)16-10(9)18/h3,6-7,13-14,17H,1-2,4H2,(H2,20,21,22)(H2,15,16,18,19)/t6-,7?/m0/s1
InChIKeyROCZNJWETUQFDD-PKPIPKONSA-N
XLogP-1.14
TPSA171.30 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.24
LogP ≤ 5-1.14
H-Bond Donors ≤ 57
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)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid?
The IUPAC name of [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid (CID 71465414) is [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid?
The canonical SMILES for [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid is O=c1[nH]c(=O)c2[nH]cc(CN[C@H](CO)CC(F)P(=O)(O)O)c2[nH]1.
What is the InChIKey of [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid?
The InChIKey is ROCZNJWETUQFDD-PKPIPKONSA-N. The full InChI is InChI=1S/C11H16FN4O6P/c12-7(23(20,21)22)1-6(4-17)13-2-5-3-14-9-8(5)15-11(19)16-10(9)18/h3,6-7,13-14,17H,1-2,4H2,(H2,20,21,22)(H2,15,16,18,19)/t6-,7?/m0/s1.
What are the key properties of [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid?
[(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid has a molecular weight of 350.24 g/mol, XLogP of -1.14, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-1-fluoro-4-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 71465414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).