CID 71733916

C20H28BN10O21P5- — CID 71733916

IUPAC—
SMILES[B-][P@@](=O)(OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28BN10O21P5/c21-53(36,45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(33)14(35)20(48-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,22,24,26)(H2,23,25,27)/q-1/t7-,8+,11-,12+,13-,14+,19-,20+,53+/m0/s1
InChIKeyLKJOAZPGJGMUDC-LYAUXQSGSA-N
MW910.17 g/mol
LogP-2.15
Rot. Bonds16

About CID 71733916

CID 71733916 (PubChem CID 71733916) has the molecular formula C20H28BN10O21P5- and a molecular weight of 910.17 g/mol.

Molecular Properties

Compound NameCID 71733916
PubChem CID71733916
Molecular FormulaC20H28BN10O21P5-
Molecular Weight910.17 g/mol
Exact Mass910.02
IUPAC Name—
SMILES[B-][P@@](=O)(OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28BN10O21P5/c21-53(36,45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(33)14(35)20(48-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,22,24,26)(H2,23,25,27)/q-1/t7-,8+,11-,12+,13-,14+,19-,20+,53+/m0/s1
InChIKeyLKJOAZPGJGMUDC-LYAUXQSGSA-N
XLogP-2.15
TPSA460.27 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.17
LogP ≤ 5-2.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

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 71733918
CID 71733918
CID 57397947
CID 57397947
CID 11593413
CID 11593413
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
ATP (magnesium)
CID 171714189
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605

Frequently Asked Questions

What is the IUPAC name of CID 71733916?
The IUPAC name of CID 71733916 (CID 71733916) is not available.
What is the SMILES notation for CID 71733916?
The canonical SMILES for CID 71733916 is [B-][P@@](=O)(OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of CID 71733916?
The InChIKey is LKJOAZPGJGMUDC-LYAUXQSGSA-N. The full InChI is InChI=1S/C20H28BN10O21P5/c21-53(36,45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(33)14(35)20(48-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,22,24,26)(H2,23,25,27)/q-1/t7-,8+,11-,12+,13-,14+,19-,20+,53+/m0/s1.
What are the key properties of CID 71733916?
CID 71733916 has a molecular weight of 910.17 g/mol, XLogP of -2.15, 16 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71733916 is sourced from PubChem (CID 71733916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).