(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C11H14N5O6P — CID 90857639

IUPAC(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1ncnc2c1ncn2C[C@@H]1O[C@@H]2COP(=O)(O)OC2C1O
InChIInChI=1S/C11H14N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)1-5-8(17)9-6(21-5)2-20-23(18,19)22-9/h3-6,8-9,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6+,8?,9?/m0/s1
InChIKeyQUIIUYUVPUVFRJ-LNWAWGKBSA-N
MW343.24 g/mol
LogP-0.95
Rot. Bonds2

About (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 90857639) has the molecular formula C11H14N5O6P and a molecular weight of 343.24 g/mol. Its IUPAC name is (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

Compound Name(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
PubChem CID90857639
Molecular FormulaC11H14N5O6P
Molecular Weight343.24 g/mol
Exact Mass343.07
IUPAC Name(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1ncnc2c1ncn2C[C@@H]1O[C@@H]2COP(=O)(O)OC2C1O
InChIInChI=1S/C11H14N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)1-5-8(17)9-6(21-5)2-20-23(18,19)22-9/h3-6,8-9,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6+,8?,9?/m0/s1
InChIKeyQUIIUYUVPUVFRJ-LNWAWGKBSA-N
XLogP-0.95
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol with MolForge

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Related Compounds

(4aS,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59960750
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690
2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 163813741
(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 157196811
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 126567574
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 138388140
7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 148999466
8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 146352154
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
(4aR,7aR)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 171699352

Frequently Asked Questions

What is the IUPAC name of (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
The IUPAC name of (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 90857639) is (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.
What is the SMILES notation for (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
The canonical SMILES for (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is Nc1ncnc2c1ncn2C[C@@H]1O[C@@H]2COP(=O)(O)OC2C1O.
What is the InChIKey of (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
The InChIKey is QUIIUYUVPUVFRJ-LNWAWGKBSA-N. The full InChI is InChI=1S/C11H14N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)1-5-8(17)9-6(21-5)2-20-23(18,19)22-9/h3-6,8-9,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6+,8?,9?/m0/s1.
What are the key properties of (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 343.24 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 90857639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).