CID 136610462

C21H29BN10O17P3 — CID 136610462

IUPAC—
SMILESC[B]P(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)C1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)[C@H]1O
InChIInChI=1S/C21H29BN10O17P3/c1-22-50(39,48-51(40,41)44-2-6-10(33)12(35)18(46-6)31-4-25-8-14(31)27-20(23)29-16(8)37)49-52(42,43)45-3-7-11(34)13(36)19(47-7)32-5-26-9-15(32)28-21(24)30-17(9)38/h4-7,10-13,18-19,33-36H,2-3H2,1H3,(H,40,41)(H,42,43)(H3,23,27,29,37)(H3,24,28,30,38)/t6-,7-,10+,11?,12?,13+,18-,19-,50?/m1/s1
InChIKeyAFCRCMCNMQBHRK-JSHMVQEESA-N
MW797.25 g/mol
LogP-3.22
Rot. Bonds13

About CID 136610462

CID 136610462 (PubChem CID 136610462) has the molecular formula C21H29BN10O17P3 and a molecular weight of 797.25 g/mol.

Molecular Properties

Compound NameCID 136610462
PubChem CID136610462
Molecular FormulaC21H29BN10O17P3
Molecular Weight797.25 g/mol
Exact Mass797.10
IUPAC Name—
SMILESC[B]P(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)C1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)[C@H]1O
InChIInChI=1S/C21H29BN10O17P3/c1-22-50(39,48-51(40,41)44-2-6-10(33)12(35)18(46-6)31-4-25-8-14(31)27-20(23)29-16(8)37)49-52(42,43)45-3-7-11(34)13(36)19(47-7)32-5-26-9-15(32)28-21(24)30-17(9)38/h4-7,10-13,18-19,33-36H,2-3H2,1H3,(H,40,41)(H,42,43)(H3,23,27,29,37)(H3,24,28,30,38)/t6-,7-,10+,11?,12?,13+,18-,19-,50?/m1/s1
InChIKeyAFCRCMCNMQBHRK-JSHMVQEESA-N
XLogP-3.22
TPSA407.15 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.25
LogP ≤ 5-3.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 136596521
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphonamidic acid
CID 135479029
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 162290140
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 136663988
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-fluorophosphinic acid
CID 136806493
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135413119

Frequently Asked Questions

What is the IUPAC name of CID 136610462?
The IUPAC name of CID 136610462 (CID 136610462) is not available.
What is the SMILES notation for CID 136610462?
The canonical SMILES for CID 136610462 is C[B]P(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)C1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.
What is the InChIKey of CID 136610462?
The InChIKey is AFCRCMCNMQBHRK-JSHMVQEESA-N. The full InChI is InChI=1S/C21H29BN10O17P3/c1-22-50(39,48-51(40,41)44-2-6-10(33)12(35)18(46-6)31-4-25-8-14(31)27-20(23)29-16(8)37)49-52(42,43)45-3-7-11(34)13(36)19(47-7)32-5-26-9-15(32)28-21(24)30-17(9)38/h4-7,10-13,18-19,33-36H,2-3H2,1H3,(H,40,41)(H,42,43)(H3,23,27,29,37)(H3,24,28,30,38)/t6-,7-,10+,11?,12?,13+,18-,19-,50?/m1/s1.
What are the key properties of CID 136610462?
CID 136610462 has a molecular weight of 797.25 g/mol, XLogP of -3.22, 13 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136610462 is sourced from PubChem (CID 136610462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).