9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine

C16H22N5O6P — CID 123598274

IUPAC9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2C1OC2COP(=O)(OC3CCC3)OC2C1C
InChIInChI=1S/C16H22N5O6P/c1-8-12-10(6-24-28(22,27-12)26-9-4-3-5-9)25-15(8)21-7-18-11-13(21)19-16(17)20-14(11)23-2/h7-10,12,15H,3-6H2,1-2H3,(H2,17,19,20)
InChIKeyNHERJYPKTPDIMO-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.04
Rot. Bonds4

About 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine

9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine (PubChem CID 123598274) has the molecular formula C16H22N5O6P and a molecular weight of 411.36 g/mol. Its IUPAC name is 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine.

Molecular Properties

Compound Name9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine
PubChem CID123598274
Molecular FormulaC16H22N5O6P
Molecular Weight411.36 g/mol
Exact Mass411.13
IUPAC Name9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2C1OC2COP(=O)(OC3CCC3)OC2C1C
InChIInChI=1S/C16H22N5O6P/c1-8-12-10(6-24-28(22,27-12)26-9-4-3-5-9)25-15(8)21-7-18-11-13(21)19-16(17)20-14(11)23-2/h7-10,12,15H,3-6H2,1-2H3,(H2,17,19,20)
InChIKeyNHERJYPKTPDIMO-UHFFFAOYSA-N
XLogP2.04
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine with MolForge

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Related Compounds

9-[2-(cyclobutylamino)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 123622114
9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 71451504
9-[(4aR,6R,7S,7aS)-2-(cyclopropylmethoxy)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 143911840
4-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoic acid
CID 156564754
ethyl N-[(2S)-1-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate
CID 134220902
6-(2-amino-6-methoxypurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 123649206
9-[(2R,5R)-3,5-dimethyloxolan-2-yl]-6-methoxypurin-2-amine
CID 144592425
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-9,18-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136602237
2-amino-9-[(1R,6S,8R,9S,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-9,18-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961750
9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102496
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine?
The IUPAC name of 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine (CID 123598274) is 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine.
What is the SMILES notation for 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine?
The canonical SMILES for 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine is COc1nc(N)nc2c1ncn2C1OC2COP(=O)(OC3CCC3)OC2C1C.
What is the InChIKey of 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine?
The InChIKey is NHERJYPKTPDIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N5O6P/c1-8-12-10(6-24-28(22,27-12)26-9-4-3-5-9)25-15(8)21-7-18-11-13(21)19-16(17)20-14(11)23-2/h7-10,12,15H,3-6H2,1-2H3,(H2,17,19,20).
What are the key properties of 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine?
9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine has a molecular weight of 411.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclobutyloxy-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-methoxypurin-2-amine is sourced from PubChem (CID 123598274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).