9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine

C11H18BrN5O5PS+ — CID 136991199

IUPAC9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine
SMILESCOC1C(N2C3=C(NC2Br)C(N)=NCN3)OC2CO[P+](O)(S)O[C@H]21
InChIInChI=1S/C11H18BrN5O5PS/c1-19-7-6-4(2-20-23(18,24)22-6)21-10(7)17-9-5(16-11(17)12)8(13)14-3-15-9/h4,6-7,10-11,15-16,18,24H,2-3H2,1H3,(H2,13,14)/q+1/t4?,6-,7?,10?,11?,23?/m1/s1
InChIKeyFYRAYLQCOGHQRC-GFHUMIEDSA-N
MW443.24 g/mol
LogP-0.59
Rot. Bonds2

About 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine

9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine (PubChem CID 136991199) has the molecular formula C11H18BrN5O5PS+ and a molecular weight of 443.24 g/mol. Its IUPAC name is 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine.

Molecular Properties

Compound Name9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine
PubChem CID136991199
Molecular FormulaC11H18BrN5O5PS+
Molecular Weight443.24 g/mol
Exact Mass441.99
IUPAC Name9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine
SMILESCOC1C(N2C3=C(NC2Br)C(N)=NCN3)OC2CO[P+](O)(S)O[C@H]21
InChIInChI=1S/C11H18BrN5O5PS/c1-19-7-6-4(2-20-23(18,24)22-6)21-10(7)17-9-5(16-11(17)12)8(13)14-3-15-9/h4,6-7,10-11,15-16,18,24H,2-3H2,1H3,(H2,13,14)/q+1/t4?,6-,7?,10?,11?,23?/m1/s1
InChIKeyFYRAYLQCOGHQRC-GFHUMIEDSA-N
XLogP-0.59
TPSA122.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.24
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine?
The IUPAC name of 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine (CID 136991199) is 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine.
What is the SMILES notation for 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine?
The canonical SMILES for 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine is COC1C(N2C3=C(NC2Br)C(N)=NCN3)OC2CO[P+](O)(S)O[C@H]21.
What is the InChIKey of 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine?
The InChIKey is FYRAYLQCOGHQRC-GFHUMIEDSA-N. The full InChI is InChI=1S/C11H18BrN5O5PS/c1-19-7-6-4(2-20-23(18,24)22-6)21-10(7)17-9-5(16-11(17)12)8(13)14-3-15-9/h4,6-7,10-11,15-16,18,24H,2-3H2,1H3,(H2,13,14)/q+1/t4?,6-,7?,10?,11?,23?/m1/s1.
What are the key properties of 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine?
9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine has a molecular weight of 443.24 g/mol, XLogP of -0.59, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(7aR)-2-hydroxy-7-methoxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-bromo-2,3,7,8-tetrahydropurin-6-amine is sourced from PubChem (CID 136991199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).