CID 90086077

C21H24BN5O7PS+ — CID 90086077

IUPAC—
SMILES[B][P+]1(OCOC(C)=O)OC[C@H]2O[C@@H](n3c(SCc4ccccc4)nc4c(N)ncnc43)C(OC)[C@@H]2O1
InChIInChI=1S/C21H24BN5O7PS/c1-12(28)30-11-32-35(22)31-8-14-16(34-35)17(29-2)20(33-14)27-19-15(18(23)24-10-25-19)26-21(27)36-9-13-6-4-3-5-7-13/h3-7,10,14,16-17,20H,8-9,11H2,1-2H3,(H2,23,24,25)/q+1/t14-,16-,17?,20-,35?/m1/s1
InChIKeyHGEGKQBWENMRNY-NNFUPQOWSA-N
MW532.30 g/mol
LogP2.41
Rot. Bonds8

About CID 90086077

CID 90086077 (PubChem CID 90086077) has the molecular formula C21H24BN5O7PS+ and a molecular weight of 532.30 g/mol.

Molecular Properties

Compound NameCID 90086077
PubChem CID90086077
Molecular FormulaC21H24BN5O7PS+
Molecular Weight532.30 g/mol
Exact Mass532.12
IUPAC Name—
SMILES[B][P+]1(OCOC(C)=O)OC[C@H]2O[C@@H](n3c(SCc4ccccc4)nc4c(N)ncnc43)C(OC)[C@@H]2O1
InChIInChI=1S/C21H24BN5O7PS/c1-12(28)30-11-32-35(22)31-8-14-16(34-35)17(29-2)20(33-14)27-19-15(18(23)24-10-25-19)26-21(27)36-9-13-6-4-3-5-7-13/h3-7,10,14,16-17,20H,8-9,11H2,1-2H3,(H2,23,24,25)/q+1/t14-,16-,17?,20-,35?/m1/s1
InChIKeyHGEGKQBWENMRNY-NNFUPQOWSA-N
XLogP2.41
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine
CID 58637988
9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine
CID 58637982
9-[(4aR,6R,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-pyridin-2-ylsulfanylpurin-6-amine
CID 91567402
sodium;9-[(4aR,6R,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-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride
CID 162294335
CID 136501344
CID 136501344
9-[(4aR,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine
CID 166639980
(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
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
[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875022
CID 90088656
CID 90088656
[(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46873861
(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 154166899

Frequently Asked Questions

What is the IUPAC name of CID 90086077?
The IUPAC name of CID 90086077 (CID 90086077) is not available.
What is the SMILES notation for CID 90086077?
The canonical SMILES for CID 90086077 is [B][P+]1(OCOC(C)=O)OC[C@H]2O[C@@H](n3c(SCc4ccccc4)nc4c(N)ncnc43)C(OC)[C@@H]2O1.
What is the InChIKey of CID 90086077?
The InChIKey is HGEGKQBWENMRNY-NNFUPQOWSA-N. The full InChI is InChI=1S/C21H24BN5O7PS/c1-12(28)30-11-32-35(22)31-8-14-16(34-35)17(29-2)20(33-14)27-19-15(18(23)24-10-25-19)26-21(27)36-9-13-6-4-3-5-7-13/h3-7,10,14,16-17,20H,8-9,11H2,1-2H3,(H2,23,24,25)/q+1/t14-,16-,17?,20-,35?/m1/s1.
What are the key properties of CID 90086077?
CID 90086077 has a molecular weight of 532.30 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90086077 is sourced from PubChem (CID 90086077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).