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

C18H25N6O5P — CID 143911840

IUPAC9-[(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
SMILESC[C@H]1[C@@H]2OP(=O)(OCC3CC3)OC[C@H]2O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21
InChIInChI=1S/C18H25N6O5P/c1-10-14-12(8-27-30(25,29-14)26-7-11-3-4-11)28-17(10)24-9-20-13-15(23-5-2-6-23)21-18(19)22-16(13)24/h9-12,14,17H,2-8H2,1H3,(H2,19,21,22)/t10-,12+,14-,17+,30?/m0/s1
InChIKeySGZJTCIMOFHAPV-XXJGEEDQSA-N
MW436.41 g/mol
LogP2.10
Rot. Bonds5

About 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

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 (PubChem CID 143911840) has the molecular formula C18H25N6O5P and a molecular weight of 436.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID143911840
Molecular FormulaC18H25N6O5P
Molecular Weight436.41 g/mol
Exact Mass436.16
IUPAC Name9-[(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
SMILESC[C@H]1[C@@H]2OP(=O)(OCC3CC3)OC[C@H]2O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21
InChIInChI=1S/C18H25N6O5P/c1-10-14-12(8-27-30(25,29-14)26-7-11-3-4-11)28-17(10)24-9-20-13-15(23-5-2-6-23)21-18(19)22-16(13)24/h9-12,14,17H,2-8H2,1H3,(H2,19,21,22)/t10-,12+,14-,17+,30?/m0/s1
InChIKeySGZJTCIMOFHAPV-XXJGEEDQSA-N
XLogP2.10
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-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 45102569
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
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
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
9-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 53325897
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102423
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
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
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
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
CID 143911826
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H]2OP(=O)(OCC3CC3)OC[C@H]2O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21.
What is the InChIKey of 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?
The InChIKey is SGZJTCIMOFHAPV-XXJGEEDQSA-N. The full InChI is InChI=1S/C18H25N6O5P/c1-10-14-12(8-27-30(25,29-14)26-7-11-3-4-11)28-17(10)24-9-20-13-15(23-5-2-6-23)21-18(19)22-16(13)24/h9-12,14,17H,2-8H2,1H3,(H2,19,21,22)/t10-,12+,14-,17+,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143911840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).