[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)

C9H13N5O9P2-2 — CID 135446834

IUPAC[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)
SMILESNc1nc2c(ncn2COC2COP(OP(=O)(O)O)OC2)c(=O)[nH]1.[O-2]
InChIInChI=1S/C9H13N5O8P2.O/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-19-5-1-20-23(21-2-5)22-24(16,17)18;/h3,5H,1-2,4H2,(H2,16,17,18)(H3,10,12,13,15);/q;-2
InChIKeyKSPXAUKMFARPHN-UHFFFAOYSA-N
MW397.18 g/mol
LogP-0.69
Rot. Bonds5

About [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)

[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-) (PubChem CID 135446834) has the molecular formula C9H13N5O9P2-2 and a molecular weight of 397.18 g/mol. Its IUPAC name is [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-).

Molecular Properties

Compound Name[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)
PubChem CID135446834
Molecular FormulaC9H13N5O9P2-2
Molecular Weight397.18 g/mol
Exact Mass397.02
IUPAC Name[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)
SMILESNc1nc2c(ncn2COC2COP(OP(=O)(O)O)OC2)c(=O)[nH]1.[O-2]
InChIInChI=1S/C9H13N5O8P2.O/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-19-5-1-20-23(21-2-5)22-24(16,17)18;/h3,5H,1-2,4H2,(H2,16,17,18)(H3,10,12,13,15);/q;-2
InChIKeyKSPXAUKMFARPHN-UHFFFAOYSA-N
XLogP-0.69
TPSA212.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-) with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one
CID 135409561
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-[(7-phenyloxepan-3-yl)oxymethyl]-1H-purin-6-one
CID 137160826
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine
CID 19868867
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
CID 157201062
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
CID 142625056
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449

Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)?
The IUPAC name of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-) (CID 135446834) is [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-).
What is the SMILES notation for [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)?
The canonical SMILES for [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-) is Nc1nc2c(ncn2COC2COP(OP(=O)(O)O)OC2)c(=O)[nH]1.[O-2].
What is the InChIKey of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)?
The InChIKey is KSPXAUKMFARPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O8P2.O/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-19-5-1-20-23(21-2-5)22-24(16,17)18;/h3,5H,1-2,4H2,(H2,16,17,18)(H3,10,12,13,15);/q;-2.
What are the key properties of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-)?
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-) has a molecular weight of 397.18 g/mol, XLogP of -0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,3,2-dioxaphosphinan-2-yl] dihydrogen phosphate;oxygen(2-) is sourced from PubChem (CID 135446834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).