CID 12000021

C20H28BN10O21P5 — CID 12000021

IUPAC—
SMILES[B]P(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)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(36,49-56(41,42)51-54(37,38)45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)50-57(43,44)52-55(39,40)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)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyBUVACQYCICZXJB-XPWFQUROSA-N
MW910.17 g/mol
LogP-2.15
Rot. Bonds16

About CID 12000021

CID 12000021 (PubChem CID 12000021) has the molecular formula C20H28BN10O21P5 and a molecular weight of 910.17 g/mol.

Molecular Properties

Compound NameCID 12000021
PubChem CID12000021
Molecular FormulaC20H28BN10O21P5
Molecular Weight910.17 g/mol
Exact Mass910.02
IUPAC Name—
SMILES[B]P(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)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(36,49-56(41,42)51-54(37,38)45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)50-57(43,44)52-55(39,40)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)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyBUVACQYCICZXJB-XPWFQUROSA-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 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
CID 153463707
CID 153463707
CID 11593413
CID 11593413
ATP (magnesium)
CID 171714189
[[(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
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696

Frequently Asked Questions

What is the IUPAC name of CID 12000021?
The IUPAC name of CID 12000021 (CID 12000021) is not available.
What is the SMILES notation for CID 12000021?
The canonical SMILES for CID 12000021 is [B]P(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)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 12000021?
The InChIKey is BUVACQYCICZXJB-XPWFQUROSA-N. The full InChI is InChI=1S/C20H28BN10O21P5/c21-53(36,49-56(41,42)51-54(37,38)45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)50-57(43,44)52-55(39,40)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)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1.
What are the key properties of CID 12000021?
CID 12000021 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 12000021 is sourced from PubChem (CID 12000021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).