CID 136501344

C19H19BClN5O8PS+ — CID 136501344

IUPAC—
SMILES[B][P+]1(OCOC(C)=O)OC[C@H]2O[C@@H](n3c(Sc4ccc(Cl)cc4)nc4c(=O)[nH]c(N)nc43)C(O)[C@H]2O1
InChIInChI=1S/C19H19BClN5O8PS/c1-8(27)30-7-32-35(20)31-6-11-14(34-35)13(28)17(33-11)26-15-12(16(29)25-18(22)24-15)23-19(26)36-10-4-2-9(21)3-5-10/h2-5,11,13-14,17,28H,6-7H2,1H3,(H3,22,24,25,29)/q+1/t11-,13?,14+,17-,35?/m1/s1
InChIKeyRIWKKXOTFWFGHW-QZLGSANXSA-N
MW554.69 g/mol
LogP1.56
Rot. Bonds6

About CID 136501344

CID 136501344 (PubChem CID 136501344) has the molecular formula C19H19BClN5O8PS+ and a molecular weight of 554.69 g/mol.

Molecular Properties

Compound NameCID 136501344
PubChem CID136501344
Molecular FormulaC19H19BClN5O8PS+
Molecular Weight554.69 g/mol
Exact Mass554.05
IUPAC Name—
SMILES[B][P+]1(OCOC(C)=O)OC[C@H]2O[C@@H](n3c(Sc4ccc(Cl)cc4)nc4c(=O)[nH]c(N)nc43)C(O)[C@H]2O1
InChIInChI=1S/C19H19BClN5O8PS/c1-8(27)30-7-32-35(20)31-6-11-14(34-35)13(28)17(33-11)26-15-12(16(29)25-18(22)24-15)23-19(26)36-10-4-2-9(21)3-5-10/h2-5,11,13-14,17,28H,6-7H2,1H3,(H3,22,24,25,29)/q+1/t11-,13?,14+,17-,35?/m1/s1
InChIKeyRIWKKXOTFWFGHW-QZLGSANXSA-N
XLogP1.56
TPSA173.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 51.56
H-Bond Donors ≤ 53
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

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
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one
CID 162469764
[4-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid
CID 162469677
2-amino-8-bromo-9-(2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl)-1H-purin-6-one
CID 135757714
4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid
CID 175918697
CID 90086077
CID 90086077
CID 90088761
CID 90088761
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one
CID 161381335
methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
CID 170065535
9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one
CID 174029189
(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
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one
CID 158772294

Frequently Asked Questions

What is the IUPAC name of CID 136501344?
The IUPAC name of CID 136501344 (CID 136501344) is not available.
What is the SMILES notation for CID 136501344?
The canonical SMILES for CID 136501344 is [B][P+]1(OCOC(C)=O)OC[C@H]2O[C@@H](n3c(Sc4ccc(Cl)cc4)nc4c(=O)[nH]c(N)nc43)C(O)[C@H]2O1.
What is the InChIKey of CID 136501344?
The InChIKey is RIWKKXOTFWFGHW-QZLGSANXSA-N. The full InChI is InChI=1S/C19H19BClN5O8PS/c1-8(27)30-7-32-35(20)31-6-11-14(34-35)13(28)17(33-11)26-15-12(16(29)25-18(22)24-15)23-19(26)36-10-4-2-9(21)3-5-10/h2-5,11,13-14,17,28H,6-7H2,1H3,(H3,22,24,25,29)/q+1/t11-,13?,14+,17-,35?/m1/s1.
What are the key properties of CID 136501344?
CID 136501344 has a molecular weight of 554.69 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136501344 is sourced from PubChem (CID 136501344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).