CID 174118093

C21H22BF2N9O8P2S — CID 174118093

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OCC2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C21H22BF2N9O8P2S/c22-42(34)36-3-9-16(12(24)21(38-9)33-7-31-14-17(26)28-5-29-19(14)33)41-43(35,44)37-4-10-15(40-42)11(23)20(39-10)32-6-30-13-8(25)1-2-27-18(13)32/h1-2,5-7,9-12,15-16,20-21H,3-4H2,(H2,25,27)(H,35,44)(H2,26,28,29)/t9-,10?,11-,12-,15-,16-,20-,21-,42?,43?/m1/s1
InChIKeyQKSKSFSGCPHSKD-IRKAVJRYSA-N
MW671.28 g/mol
LogP1.22
Rot. Bonds2

About CID 174118093

CID 174118093 (PubChem CID 174118093) has the molecular formula C21H22BF2N9O8P2S and a molecular weight of 671.28 g/mol.

Molecular Properties

Compound NameCID 174118093
PubChem CID174118093
Molecular FormulaC21H22BF2N9O8P2S
Molecular Weight671.28 g/mol
Exact Mass671.08
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OCC2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C21H22BF2N9O8P2S/c22-42(34)36-3-9-16(12(24)21(38-9)33-7-31-14-17(26)28-5-29-19(14)33)41-43(35,44)37-4-10-15(40-42)11(23)20(39-10)32-6-30-13-8(25)1-2-27-18(13)32/h1-2,5-7,9-12,15-16,20-21H,3-4H2,(H2,25,27)(H,35,44)(H2,26,28,29)/t9-,10?,11-,12-,15-,16-,20-,21-,42?,43?/m1/s1
InChIKeyQKSKSFSGCPHSKD-IRKAVJRYSA-N
XLogP1.22
TPSA219.03 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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(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
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(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
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CID 174118205
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CID 165414728
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1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 153426140

Frequently Asked Questions

What is the IUPAC name of CID 174118093?
The IUPAC name of CID 174118093 (CID 174118093) is not available.
What is the SMILES notation for CID 174118093?
The canonical SMILES for CID 174118093 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OCC2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O1.
What is the InChIKey of CID 174118093?
The InChIKey is QKSKSFSGCPHSKD-IRKAVJRYSA-N. The full InChI is InChI=1S/C21H22BF2N9O8P2S/c22-42(34)36-3-9-16(12(24)21(38-9)33-7-31-14-17(26)28-5-29-19(14)33)41-43(35,44)37-4-10-15(40-42)11(23)20(39-10)32-6-30-13-8(25)1-2-27-18(13)32/h1-2,5-7,9-12,15-16,20-21H,3-4H2,(H2,25,27)(H,35,44)(H2,26,28,29)/t9-,10?,11-,12-,15-,16-,20-,21-,42?,43?/m1/s1.
What are the key properties of CID 174118093?
CID 174118093 has a molecular weight of 671.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118093 is sourced from PubChem (CID 174118093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).