2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one

C13H18N5O6P — CID 166570883

IUPAC2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2O1
InChIInChI=1S/C13H18N5O6P/c1-6(2)23-25(20)21-4-8-7(24-25)3-9(22-8)18-5-15-10-11(18)16-13(14)17-12(10)19/h5-9H,3-4H2,1-2H3,(H3,14,16,17,19)/t7?,8-,9-,25?/m1/s1
InChIKeyMISFXAKQHPPNBJ-XUHRTUTISA-N
MW371.29 g/mol
LogP0.94
Rot. Bonds3

About 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one

2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one (PubChem CID 166570883) has the molecular formula C13H18N5O6P and a molecular weight of 371.29 g/mol. Its IUPAC name is 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
PubChem CID166570883
Molecular FormulaC13H18N5O6P
Molecular Weight371.29 g/mol
Exact Mass371.10
IUPAC Name2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2O1
InChIInChI=1S/C13H18N5O6P/c1-6(2)23-25(20)21-4-8-7(24-25)3-9(22-8)18-5-15-10-11(18)16-13(14)17-12(10)19/h5-9H,3-4H2,1-2H3,(H3,14,16,17,19)/t7?,8-,9-,25?/m1/s1
InChIKeyMISFXAKQHPPNBJ-XUHRTUTISA-N
XLogP0.94
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(1R,6S,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-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 135961756
2-amino-9-[(6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 136602236
2-amino-9-[(2R,6R)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,6-dihydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 144683674
9-[(2R,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]-2-amino-1H-purin-6-one
CID 135927188
9-[(4aR,6R)-4a-(difluoromethyl)-2-oxo-2-propan-2-yloxyspiro[6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-7,1'-cyclopropane]-6-yl]-2-amino-1H-purin-6-one
CID 152818833
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-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
CID 135867649
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 174009304
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one (CID 166570883) is 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one is CC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2O1.
What is the InChIKey of 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one?
The InChIKey is MISFXAKQHPPNBJ-XUHRTUTISA-N. The full InChI is InChI=1S/C13H18N5O6P/c1-6(2)23-25(20)21-4-8-7(24-25)3-9(22-8)18-5-15-10-11(18)16-13(14)17-12(10)19/h5-9H,3-4H2,1-2H3,(H3,14,16,17,19)/t7?,8-,9-,25?/m1/s1.
What are the key properties of 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one?
2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one has a molecular weight of 371.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one is sourced from PubChem (CID 166570883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).