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

C11H18ClN5O6P+ — CID 118486622

IUPAC9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine
SMILESCOC1C(N2C3=C(NC2Cl)C(N)N=CN3)OC2CO[P+](O)(O)O[C@H]21
InChIInChI=1S/C11H18ClN5O6P/c1-20-7-6-4(2-21-24(18,19)23-6)22-10(7)17-9-5(16-11(17)12)8(13)14-3-15-9/h3-4,6-8,10-11,16,18-19H,2,13H2,1H3,(H,14,15)/q+1/t4?,6-,7?,8?,10?,11?/m1/s1
InChIKeyQCBABNZKEYUGSA-VFZLTDGKSA-N
MW382.72 g/mol
LogP-1.68
Rot. Bonds2

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

9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine (PubChem CID 118486622) has the molecular formula C11H18ClN5O6P+ and a molecular weight of 382.72 g/mol. Its IUPAC name is 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine.

Molecular Properties

Compound Name9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine
PubChem CID118486622
Molecular FormulaC11H18ClN5O6P+
Molecular Weight382.72 g/mol
Exact Mass382.07
IUPAC Name9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine
SMILESCOC1C(N2C3=C(NC2Cl)C(N)N=CN3)OC2CO[P+](O)(O)O[C@H]21
InChIInChI=1S/C11H18ClN5O6P/c1-20-7-6-4(2-21-24(18,19)23-6)22-10(7)17-9-5(16-11(17)12)8(13)14-3-15-9/h3-4,6-8,10-11,16,18-19H,2,13H2,1H3,(H,14,15)/q+1/t4?,6-,7?,8?,10?,11?/m1/s1
InChIKeyQCBABNZKEYUGSA-VFZLTDGKSA-N
XLogP-1.68
TPSA143.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.72
LogP ≤ 5-1.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine?
The IUPAC name of 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine (CID 118486622) is 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine.
What is the SMILES notation for 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine?
The canonical SMILES for 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine is COC1C(N2C3=C(NC2Cl)C(N)N=CN3)OC2CO[P+](O)(O)O[C@H]21.
What is the InChIKey of 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine?
The InChIKey is QCBABNZKEYUGSA-VFZLTDGKSA-N. The full InChI is InChI=1S/C11H18ClN5O6P/c1-20-7-6-4(2-21-24(18,19)23-6)22-10(7)17-9-5(16-11(17)12)8(13)14-3-15-9/h3-4,6-8,10-11,16,18-19H,2,13H2,1H3,(H,14,15)/q+1/t4?,6-,7?,8?,10?,11?/m1/s1.
What are the key properties of 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine?
9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine has a molecular weight of 382.72 g/mol, XLogP of -1.68, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-chloro-3,6,7,8-tetrahydropurin-6-amine is sourced from PubChem (CID 118486622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).