CID 174118364

C21H23B2FN10O10P2S — CID 174118364

IUPAC—
SMILES[B]C12COP(O)(=S)OC3C(OC)C(CO[P@]([B])(=O)OC1C(F)C(n1cnc4c(N)ncnc41)O2)OC3n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H23B2FN10O10P2S/c1-38-11-7-2-39-45(23,36)44-13-8(24)18(33-5-29-9-14(25)27-4-28-15(9)33)42-21(13,22)3-40-46(37,47)43-12(11)19(41-7)34-6-30-10-16(34)31-20(26)32-17(10)35/h4-8,11-13,18-19H,2-3H2,1H3,(H,37,47)(H2,25,27,28)(H3,26,31,32,35)/t7?,8?,11?,12?,13?,18?,19?,21?,45-,46?/m0/s1
InChIKeyXYNIIPRTEOBXRM-XTPUWSJVSA-N
MW710.11 g/mol
LogP-0.92
Rot. Bonds3

About CID 174118364

CID 174118364 (PubChem CID 174118364) has the molecular formula C21H23B2FN10O10P2S and a molecular weight of 710.11 g/mol.

Molecular Properties

Compound NameCID 174118364
PubChem CID174118364
Molecular FormulaC21H23B2FN10O10P2S
Molecular Weight710.11 g/mol
Exact Mass710.10
IUPAC Name—
SMILES[B]C12COP(O)(=S)OC3C(OC)C(CO[P@]([B])(=O)OC1C(F)C(n1cnc4c(N)ncnc41)O2)OC3n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H23B2FN10O10P2S/c1-38-11-7-2-39-45(23,36)44-13-8(24)18(33-5-29-9-14(25)27-4-28-15(9)33)42-21(13,22)3-40-46(37,47)43-12(11)19(41-7)34-6-30-10-16(34)31-20(26)32-17(10)35/h4-8,11-13,18-19H,2-3H2,1H3,(H,37,47)(H2,25,27,28)(H3,26,31,32,35)/t7?,8?,11?,12?,13?,18?,19?,21?,45-,46?/m0/s1
InChIKeyXYNIIPRTEOBXRM-XTPUWSJVSA-N
XLogP-0.92
TPSA261.12 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.11
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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 174118107
CID 174118107
CID 166002037
CID 166002037
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 174062914
CID 174062914
CID 174062913
CID 174062913
2-amino-9-[(1S,8R,9R,10S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 163761176
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137102493
2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 163442321
2-amino-9-[(1R,6S,7R,9R,14S,15R,19R,20S)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
CID 137102547
CID 159142914
CID 159142914

Frequently Asked Questions

What is the IUPAC name of CID 174118364?
The IUPAC name of CID 174118364 (CID 174118364) is not available.
What is the SMILES notation for CID 174118364?
The canonical SMILES for CID 174118364 is [B]C12COP(O)(=S)OC3C(OC)C(CO[P@]([B])(=O)OC1C(F)C(n1cnc4c(N)ncnc41)O2)OC3n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of CID 174118364?
The InChIKey is XYNIIPRTEOBXRM-XTPUWSJVSA-N. The full InChI is InChI=1S/C21H23B2FN10O10P2S/c1-38-11-7-2-39-45(23,36)44-13-8(24)18(33-5-29-9-14(25)27-4-28-15(9)33)42-21(13,22)3-40-46(37,47)43-12(11)19(41-7)34-6-30-10-16(34)31-20(26)32-17(10)35/h4-8,11-13,18-19H,2-3H2,1H3,(H,37,47)(H2,25,27,28)(H3,26,31,32,35)/t7?,8?,11?,12?,13?,18?,19?,21?,45-,46?/m0/s1.
What are the key properties of CID 174118364?
CID 174118364 has a molecular weight of 710.11 g/mol, XLogP of -0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118364 is sourced from PubChem (CID 174118364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).