CID 90088761

C22H19BClN5O5PS+ — CID 90088761

IUPAC—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3c(Sc4ccc(Cl)cc4)nc4c(Nc5ccccc5)ncnc43)[C@@H](O)[C@H]2O1
InChIInChI=1S/C22H19BClN5O5PS/c23-35(31)32-10-15-18(34-35)17(30)21(33-15)29-20-16(28-22(29)36-14-8-6-12(24)7-9-14)19(25-11-26-20)27-13-4-2-1-3-5-13/h1-9,11,15,17-18,21,30-31H,10H2,(H,25,26,27)/q+1/t15-,17+,18+,21-,35?/m1/s1
InChIKeyWRXFAHGWMVICMJ-ATTZLWPXSA-N
MW542.73 g/mol
LogP3.89
Rot. Bonds5

About CID 90088761

CID 90088761 (PubChem CID 90088761) has the molecular formula C22H19BClN5O5PS+ and a molecular weight of 542.73 g/mol.

Molecular Properties

Compound NameCID 90088761
PubChem CID90088761
Molecular FormulaC22H19BClN5O5PS+
Molecular Weight542.73 g/mol
Exact Mass542.06
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3c(Sc4ccc(Cl)cc4)nc4c(Nc5ccccc5)ncnc43)[C@@H](O)[C@H]2O1
InChIInChI=1S/C22H19BClN5O5PS/c23-35(31)32-10-15-18(34-35)17(30)21(33-15)29-20-16(28-22(29)36-14-8-6-12(24)7-9-14)19(25-11-26-20)27-13-4-2-1-3-5-13/h1-9,11,15,17-18,21,30-31H,10H2,(H,25,26,27)/q+1/t15-,17+,18+,21-,35?/m1/s1
InChIKeyWRXFAHGWMVICMJ-ATTZLWPXSA-N
XLogP3.89
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(6R,7S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 16760253
CID 169408565
CID 169408565
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
(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57032413
3-[(6R)-2,7-dihydroxy-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-(4-hydroxyphenyl)sulfanyl-6-phenyl-5H-imidazo[1,2-a]purin-9-one
CID 176554823
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
CID 90086054
CID 90086054
sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
CID 136663940
CID 90086114
CID 90086114
(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 121486849
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

Frequently Asked Questions

What is the IUPAC name of CID 90088761?
The IUPAC name of CID 90088761 (CID 90088761) is not available.
What is the SMILES notation for CID 90088761?
The canonical SMILES for CID 90088761 is [B][P+]1(O)OC[C@H]2O[C@@H](n3c(Sc4ccc(Cl)cc4)nc4c(Nc5ccccc5)ncnc43)[C@@H](O)[C@H]2O1.
What is the InChIKey of CID 90088761?
The InChIKey is WRXFAHGWMVICMJ-ATTZLWPXSA-N. The full InChI is InChI=1S/C22H19BClN5O5PS/c23-35(31)32-10-15-18(34-35)17(30)21(33-15)29-20-16(28-22(29)36-14-8-6-12(24)7-9-14)19(25-11-26-20)27-13-4-2-1-3-5-13/h1-9,11,15,17-18,21,30-31H,10H2,(H,25,26,27)/q+1/t15-,17+,18+,21-,35?/m1/s1.
What are the key properties of CID 90088761?
CID 90088761 has a molecular weight of 542.73 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90088761 is sourced from PubChem (CID 90088761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).