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

C17H17N4O6PS — CID 3010373

IUPAC(6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESO=P1(O)OCC2O[C@@H](n3cnc4c(SCc5ccccc5)ncnc43)[C@H](O)C2O1
InChIInChI=1S/C17H17N4O6PS/c22-13-14-11(6-25-28(23,24)27-14)26-17(13)21-9-20-12-15(21)18-8-19-16(12)29-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22H,6-7H2,(H,23,24)/t11?,13-,14?,17-/m1/s1
InChIKeyFOZDVJOYCWZSGU-UBMISVEKSA-N
MW436.39 g/mol
LogP1.89
Rot. Bonds4

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

(6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 3010373) has the molecular formula C17H17N4O6PS and a molecular weight of 436.39 g/mol. Its IUPAC name is (6R,7R)-6-(6-benzylsulfanylpurin-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(6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
PubChem CID3010373
Molecular FormulaC17H17N4O6PS
Molecular Weight436.39 g/mol
Exact Mass436.06
IUPAC Name(6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESO=P1(O)OCC2O[C@@H](n3cnc4c(SCc5ccccc5)ncnc43)[C@H](O)C2O1
InChIInChI=1S/C17H17N4O6PS/c22-13-14-11(6-25-28(23,24)27-14)26-17(13)21-9-20-12-15(21)18-8-19-16(12)29-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22H,6-7H2,(H,23,24)/t11?,13-,14?,17-/m1/s1
InChIKeyFOZDVJOYCWZSGU-UBMISVEKSA-N
XLogP1.89
TPSA128.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6R,7R)-6-(6-benzylsulfanylpurin-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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Related Compounds

(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
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
(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
6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 14102464
(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
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
(4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90677673
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-(2,3,4,5-13C4)furano[3,2-d](4,5,6-13C3)[1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 171381580
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-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 155532083
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 160748122
9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-8-(6-methylsulfanylpurin-9-yl)-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 153281960

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-(6-benzylsulfanylpurin-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 (6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 3010373) is (6R,7R)-6-(6-benzylsulfanylpurin-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 (6R,7R)-6-(6-benzylsulfanylpurin-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 (6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is O=P1(O)OCC2O[C@@H](n3cnc4c(SCc5ccccc5)ncnc43)[C@H](O)C2O1.
What is the InChIKey of (6R,7R)-6-(6-benzylsulfanylpurin-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 FOZDVJOYCWZSGU-UBMISVEKSA-N. The full InChI is InChI=1S/C17H17N4O6PS/c22-13-14-11(6-25-28(23,24)27-14)26-17(13)21-9-20-12-15(21)18-8-19-16(12)29-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22H,6-7H2,(H,23,24)/t11?,13-,14?,17-/m1/s1.
What are the key properties of (6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
(6R,7R)-6-(6-benzylsulfanylpurin-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 436.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-(6-benzylsulfanylpurin-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 3010373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).