CID 163764228

C24H24B2FN7O11P2 — CID 163764228

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)C(O)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NOCC4)[C@@H](F)C2O1
InChIInChI=1S/C24H24B2FN7O11P2/c25-46(37)41-7-13-19(17(35)24(43-13)34-9-31-16-21(34)29-8-30-22(16)36)45-47(26,38)40-6-12-18(44-46)15(27)23(42-12)33-5-10-2-4-39-32-11-1-3-28-20(33)14(10)11/h1,3,5,8-9,12-13,15,17-19,23-24,32,35H,2,4,6-7H2,(H,29,30,36)/t12-,13-,15+,17?,18?,19+,23-,24-,46?,47?/m1/s1
InChIKeyXZUQCXXXXCHIRX-WLUFAVRUSA-N
MW689.06 g/mol
LogP0.93
Rot. Bonds2

About CID 163764228

CID 163764228 (PubChem CID 163764228) has the molecular formula C24H24B2FN7O11P2 and a molecular weight of 689.06 g/mol.

Molecular Properties

Compound NameCID 163764228
PubChem CID163764228
Molecular FormulaC24H24B2FN7O11P2
Molecular Weight689.06 g/mol
Exact Mass689.12
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)C(O)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NOCC4)[C@@H](F)C2O1
InChIInChI=1S/C24H24B2FN7O11P2/c25-46(37)41-7-13-19(17(35)24(43-13)34-9-31-16-21(34)29-8-30-22(16)36)45-47(26,38)40-6-12-18(44-46)15(27)23(42-12)33-5-10-2-4-39-32-11-1-3-28-20(33)14(10)11/h1,3,5,8-9,12-13,15,17-19,23-24,32,35H,2,4,6-7H2,(H,29,30,36)/t12-,13-,15+,17?,18?,19+,23-,24-,46?,47?/m1/s1
InChIKeyXZUQCXXXXCHIRX-WLUFAVRUSA-N
XLogP0.93
TPSA212.40 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.06
LogP ≤ 50.93
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

CID 163881625
CID 163881625
CID 163724845
CID 163724845
2-amino-9-[(1S,6S,8S,9R,10S,15R,17R,18R)-9-fluoro-18-hydroxy-3,12-dimethylidene-17-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 170190786
9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137119469
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-(2,3,4,5-13C4)furano[3,2-d](4,5,6-13C3)[1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 171381580
CID 163606290
CID 163606290
CID 163516447
CID 163516447
CID 163423892
CID 163423892
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-12-tert-butylsulfanyl-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 174098982
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 163492103
9-[(6R,8R,9S,15R,17R,18S)-17-(5,6-dichlorobenzimidazol-1-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 153319253
CID 174118093
CID 174118093

Frequently Asked Questions

What is the IUPAC name of CID 163764228?
The IUPAC name of CID 163764228 (CID 163764228) is not available.
What is the SMILES notation for CID 163764228?
The canonical SMILES for CID 163764228 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)C(O)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NOCC4)[C@@H](F)C2O1.
What is the InChIKey of CID 163764228?
The InChIKey is XZUQCXXXXCHIRX-WLUFAVRUSA-N. The full InChI is InChI=1S/C24H24B2FN7O11P2/c25-46(37)41-7-13-19(17(35)24(43-13)34-9-31-16-21(34)29-8-30-22(16)36)45-47(26,38)40-6-12-18(44-46)15(27)23(42-12)33-5-10-2-4-39-32-11-1-3-28-20(33)14(10)11/h1,3,5,8-9,12-13,15,17-19,23-24,32,35H,2,4,6-7H2,(H,29,30,36)/t12-,13-,15+,17?,18?,19+,23-,24-,46?,47?/m1/s1.
What are the key properties of CID 163764228?
CID 163764228 has a molecular weight of 689.06 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163764228 is sourced from PubChem (CID 163764228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).