CID 153463707

C10H15BN5O12P3 — CID 153463707

IUPAC—
SMILES[B]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H15BN5O12P3/c11-29(19,27-31(23,24)28-30(20,21)22)25-1-4-6(17)7(18)10(26-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H,23,24)(H2,12,13,14)(H2,20,21,22)/t4-,6?,7+,10-,29?/m1/s1
InChIKeyAQKWYEGKHUCWSY-DFXHNDQWSA-N
MW500.99 g/mol
LogP-1.45
Rot. Bonds8

About CID 153463707

CID 153463707 (PubChem CID 153463707) has the molecular formula C10H15BN5O12P3 and a molecular weight of 500.99 g/mol.

Molecular Properties

Compound NameCID 153463707
PubChem CID153463707
Molecular FormulaC10H15BN5O12P3
Molecular Weight500.99 g/mol
Exact Mass501.00
IUPAC Name—
SMILES[B]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H15BN5O12P3/c11-29(19,27-31(23,24)28-30(20,21)22)25-1-4-6(17)7(18)10(26-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H,23,24)(H2,12,13,14)(H2,20,21,22)/t4-,6?,7+,10-,29?/m1/s1
InChIKeyAQKWYEGKHUCWSY-DFXHNDQWSA-N
XLogP-1.45
TPSA258.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 12000021
CID 12000021
[[(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
[[(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
ADP monopotassium
CID 86670883
[[(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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate
CID 175244085
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;dioxovanadium
CID 25199738
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;1,2-dichloroethane
CID 86670882

Frequently Asked Questions

What is the IUPAC name of CID 153463707?
The IUPAC name of CID 153463707 (CID 153463707) is not available.
What is the SMILES notation for CID 153463707?
The canonical SMILES for CID 153463707 is [B]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of CID 153463707?
The InChIKey is AQKWYEGKHUCWSY-DFXHNDQWSA-N. The full InChI is InChI=1S/C10H15BN5O12P3/c11-29(19,27-31(23,24)28-30(20,21)22)25-1-4-6(17)7(18)10(26-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H,23,24)(H2,12,13,14)(H2,20,21,22)/t4-,6?,7+,10-,29?/m1/s1.
What are the key properties of CID 153463707?
CID 153463707 has a molecular weight of 500.99 g/mol, XLogP of -1.45, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153463707 is sourced from PubChem (CID 153463707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).