CID 174118107

C22H25B2FN10O10P2 — CID 174118107

IUPAC—
SMILES[B][P@@]1(=O)OCC2(C)OC(n3cnc4c(N)ncnc43)C(F)C2O[P@]([B])(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O1)C2OC
InChIInChI=1S/C22H25B2FN10O10P2/c1-22-4-41-47(24,38)44-13-12(39-2)8(42-20(13)35-7-31-11-17(35)32-21(27)33-18(11)36)3-40-46(23,37)45-14(22)9(25)19(43-22)34-6-30-10-15(26)28-5-29-16(10)34/h5-9,12-14,19-20H,3-4H2,1-2H3,(H2,26,28,29)(H3,27,32,33,36)/t8?,9?,12?,13?,14?,19?,20?,22?,46-,47-/m1/s1
InChIKeyRISQEHXVSHTXPJ-IOZKUHLVSA-N
MW692.07 g/mol
LogP0.03
Rot. Bonds3

About CID 174118107

CID 174118107 (PubChem CID 174118107) has the molecular formula C22H25B2FN10O10P2 and a molecular weight of 692.07 g/mol.

Molecular Properties

Compound NameCID 174118107
PubChem CID174118107
Molecular FormulaC22H25B2FN10O10P2
Molecular Weight692.07 g/mol
Exact Mass692.14
IUPAC Name—
SMILES[B][P@@]1(=O)OCC2(C)OC(n3cnc4c(N)ncnc43)C(F)C2O[P@]([B])(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O1)C2OC
InChIInChI=1S/C22H25B2FN10O10P2/c1-22-4-41-47(24,38)44-13-12(39-2)8(42-20(13)35-7-31-11-17(35)32-21(27)33-18(11)36)3-40-46(23,37)45-14(22)9(25)19(43-22)34-6-30-10-15(26)28-5-29-16(10)34/h5-9,12-14,19-20H,3-4H2,1-2H3,(H2,26,28,29)(H3,27,32,33,36)/t8?,9?,12?,13?,14?,19?,20?,22?,46-,47-/m1/s1
InChIKeyRISQEHXVSHTXPJ-IOZKUHLVSA-N
XLogP0.03
TPSA257.96 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.07
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze CID 174118107 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 174118364
CID 174118364
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-6-methyl-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 174140540
2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one
CID 174140109
[(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
CID 162080254
CID 163423893
CID 163423893
CID 174062913
CID 174062913
CID 174062914
CID 174062914
CID 166002037
CID 166002037
CID 162474942
CID 162474942
CID 159142914
CID 159142914
9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
CID 160917517
2-amino-9-[(1S,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17-fluoro-3,11,18-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895720

Frequently Asked Questions

What is the IUPAC name of CID 174118107?
The IUPAC name of CID 174118107 (CID 174118107) is not available.
What is the SMILES notation for CID 174118107?
The canonical SMILES for CID 174118107 is [B][P@@]1(=O)OCC2(C)OC(n3cnc4c(N)ncnc43)C(F)C2O[P@]([B])(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O1)C2OC.
What is the InChIKey of CID 174118107?
The InChIKey is RISQEHXVSHTXPJ-IOZKUHLVSA-N. The full InChI is InChI=1S/C22H25B2FN10O10P2/c1-22-4-41-47(24,38)44-13-12(39-2)8(42-20(13)35-7-31-11-17(35)32-21(27)33-18(11)36)3-40-46(23,37)45-14(22)9(25)19(43-22)34-6-30-10-15(26)28-5-29-16(10)34/h5-9,12-14,19-20H,3-4H2,1-2H3,(H2,26,28,29)(H3,27,32,33,36)/t8?,9?,12?,13?,14?,19?,20?,22?,46-,47-/m1/s1.
What are the key properties of CID 174118107?
CID 174118107 has a molecular weight of 692.07 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118107 is sourced from PubChem (CID 174118107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).