CID 163660338

C23H25BFN9O8P2S — CID 163660338

IUPAC—
SMILES[B]P1(=O)OC[C@H]2C(=C)[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C23H25BFN9O8P2S/c1-9-10-4-38-43(24,36)41-19-12(40-23(13(19)25)34-8-32-15-20(27)29-6-30-22(15)34)5-39-44(37,45)42-18(10)17(35)16(9)33-7-31-14-11(26)2-3-28-21(14)33/h2-3,6-8,10,12-13,16-19,23,35H,1,4-5H2,(H2,26,28)(H,37,45)(H2,27,29,30)/t10-,12+,13?,16+,17+,18?,19-,23+,43?,44?/m0/s1
InChIKeyHKJFCPMQQJKFKV-XPKKWUFESA-N
MW679.33 g/mol
LogP1.07
Rot. Bonds2

About CID 163660338

CID 163660338 (PubChem CID 163660338) has the molecular formula C23H25BFN9O8P2S and a molecular weight of 679.33 g/mol.

Molecular Properties

Compound NameCID 163660338
PubChem CID163660338
Molecular FormulaC23H25BFN9O8P2S
Molecular Weight679.33 g/mol
Exact Mass679.11
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2C(=C)[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C23H25BFN9O8P2S/c1-9-10-4-38-43(24,36)41-19-12(40-23(13(19)25)34-8-32-15-20(27)29-6-30-22(15)34)5-39-44(37,45)42-18(10)17(35)16(9)33-7-31-14-11(26)2-3-28-21(14)33/h2-3,6-8,10,12-13,16-19,23,35H,1,4-5H2,(H2,26,28)(H,37,45)(H2,27,29,30)/t10-,12+,13?,16+,17+,18?,19-,23+,43?,44?/m0/s1
InChIKeyHKJFCPMQQJKFKV-XPKKWUFESA-N
XLogP1.07
TPSA230.03 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.33
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze CID 163660338 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174118093
CID 174118093
CID 163652995
CID 163652995
(1S,6R,8R,10S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160908369
CID 163660336
CID 163660336
CID 174194650
CID 174194650
(1R,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 159258011
CID 165414728
CID 165414728
CID 163485817
CID 163485817
CID 162474860
CID 162474860
(6R,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 137200219
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129193846
CID 163933817
CID 163933817

Frequently Asked Questions

What is the IUPAC name of CID 163660338?
The IUPAC name of CID 163660338 (CID 163660338) is not available.
What is the SMILES notation for CID 163660338?
The canonical SMILES for CID 163660338 is [B]P1(=O)OC[C@H]2C(=C)[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.
What is the InChIKey of CID 163660338?
The InChIKey is HKJFCPMQQJKFKV-XPKKWUFESA-N. The full InChI is InChI=1S/C23H25BFN9O8P2S/c1-9-10-4-38-43(24,36)41-19-12(40-23(13(19)25)34-8-32-15-20(27)29-6-30-22(15)34)5-39-44(37,45)42-18(10)17(35)16(9)33-7-31-14-11(26)2-3-28-21(14)33/h2-3,6-8,10,12-13,16-19,23,35H,1,4-5H2,(H2,26,28)(H,37,45)(H2,27,29,30)/t10-,12+,13?,16+,17+,18?,19-,23+,43?,44?/m0/s1.
What are the key properties of CID 163660338?
CID 163660338 has a molecular weight of 679.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163660338 is sourced from PubChem (CID 163660338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).