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

C16H23N6O5P — CID 123622114

IUPAC9-[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
SMILESCOc1nc(N)nc2c1ncn2C1OC2COP(=O)(NC3CCC3)OC2C1C
InChIInChI=1S/C16H23N6O5P/c1-8-12-10(6-25-28(23,27-12)21-9-4-3-5-9)26-15(8)22-7-18-11-13(22)19-16(17)20-14(11)24-2/h7-10,12,15H,3-6H2,1-2H3,(H,21,23)(H2,17,19,20)
InChIKeyUCONIOFHKCPPLG-UHFFFAOYSA-N
MW410.37 g/mol
LogP1.62
Rot. Bonds4

About 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

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 (PubChem CID 123622114) has the molecular formula C16H23N6O5P and a molecular weight of 410.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID123622114
Molecular FormulaC16H23N6O5P
Molecular Weight410.37 g/mol
Exact Mass410.15
IUPAC Name9-[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
SMILESCOc1nc(N)nc2c1ncn2C1OC2COP(=O)(NC3CCC3)OC2C1C
InChIInChI=1S/C16H23N6O5P/c1-8-12-10(6-25-28(23,27-12)21-9-4-3-5-9)26-15(8)22-7-18-11-13(22)19-16(17)20-14(11)24-2/h7-10,12,15H,3-6H2,1-2H3,(H,21,23)(H2,17,19,20)
InChIKeyUCONIOFHKCPPLG-UHFFFAOYSA-N
XLogP1.62
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 163516244
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
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
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
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
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
[5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxophosphanium
CID 123760627
9-(3-ethoxy-5-methyloxolan-2-yl)-6-methoxypurin-2-amine
CID 137401300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N)nc2c1ncn2C1OC2COP(=O)(NC3CCC3)OC2C1C.
What is the InChIKey of 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?
The InChIKey is UCONIOFHKCPPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N6O5P/c1-8-12-10(6-25-28(23,27-12)21-9-4-3-5-9)26-15(8)22-7-18-11-13(22)19-16(17)20-14(11)24-2/h7-10,12,15H,3-6H2,1-2H3,(H,21,23)(H2,17,19,20).
What are the key properties of 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?
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 has a molecular weight of 410.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123622114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).