(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C10H11ClN5O6P — CID 90663003

IUPAC(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1nc2c(Cl)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIInChI=1S/C10H11ClN5O6P/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H2,12,15)(H,18,19)/t3-,5-,6-,9-/m1/s1
InChIKeyPAKPDWNCDVNSBE-UUOKFMHZSA-N
MW363.65 g/mol
LogP-0.16
Rot. Bonds1

About (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 90663003) has the molecular formula C10H11ClN5O6P and a molecular weight of 363.65 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-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,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
PubChem CID90663003
Molecular FormulaC10H11ClN5O6P
Molecular Weight363.65 g/mol
Exact Mass363.01
IUPAC Name(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1nc2c(Cl)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIInChI=1S/C10H11ClN5O6P/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H2,12,15)(H,18,19)/t3-,5-,6-,9-/m1/s1
InChIKeyPAKPDWNCDVNSBE-UUOKFMHZSA-N
XLogP-0.16
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.65
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-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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Launch Full Analysis

Related Compounds

(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
6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 5232296
CID 131870794
CID 131870794
(6R,7S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 16760253
(4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 44755000
[6-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-8-yl]imino-iminoazanium
CID 6379211
(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
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purin-8-one
CID 14212369
6-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 584565
(4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 44755048
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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-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,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 90663003) is (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-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,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-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,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is Nc1nc2c(Cl)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.
What is the InChIKey of (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
The InChIKey is PAKPDWNCDVNSBE-UUOKFMHZSA-N. The full InChI is InChI=1S/C10H11ClN5O6P/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H2,12,15)(H,18,19)/t3-,5-,6-,9-/m1/s1.
What are the key properties of (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-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 363.65 g/mol, XLogP of -0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-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 90663003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).