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

C17H17N6O8PS — CID 90662988

IUPAC(4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIInChI=1S/C17H17N6O8PS/c18-14-11-15(20-7-19-14)22(16-12(24)13-10(30-16)5-29-32(27,28)31-13)17(21-11)33-6-8-2-1-3-9(4-8)23(25)26/h1-4,7,10,12-13,16,24H,5-6H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyOZZNZMZTCKHFJG-XNIJJKJLSA-N
MW496.40 g/mol
LogP1.38
Rot. Bonds5

About (4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 90662988) has the molecular formula C17H17N6O8PS and a molecular weight of 496.40 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
PubChem CID90662988
Molecular FormulaC17H17N6O8PS
Molecular Weight496.40 g/mol
Exact Mass496.06
IUPAC Name(4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIInChI=1S/C17H17N6O8PS/c18-14-11-15(20-7-19-14)22(16-12(24)13-10(30-16)5-29-32(27,28)31-13)17(21-11)33-6-8-2-1-3-9(4-8)23(25)26/h1-4,7,10,12-13,16,24H,5-6H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyOZZNZMZTCKHFJG-XNIJJKJLSA-N
XLogP1.38
TPSA197.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 90662988) is (4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[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-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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 OZZNZMZTCKHFJG-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H17N6O8PS/c18-14-11-15(20-7-19-14)22(16-12(24)13-10(30-16)5-29-32(27,28)31-13)17(21-11)33-6-8-2-1-3-9(4-8)23(25)26/h1-4,7,10,12-13,16,24H,5-6H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1.
What are the key properties of (4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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 496.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-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 90662988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).