CID 10206456

C10H16BN5O11P3 — CID 10206456

IUPAC—
SMILES[B]=P(O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16BN5O11P3/c11-28(18,26-30(22,23)27-29(19,20)21)24-2-6-5(17)1-7(25-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17-18H,1-2H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,6+,7+,28?/m0/s1
InChIKeyKTTIYEWPHIETFH-APKSMOALSA-N
MW486.00 g/mol
LogP-0.86
Rot. Bonds8

About CID 10206456

CID 10206456 (PubChem CID 10206456) has the molecular formula C10H16BN5O11P3 and a molecular weight of 486.00 g/mol.

Molecular Properties

Compound NameCID 10206456
PubChem CID10206456
Molecular FormulaC10H16BN5O11P3
Molecular Weight486.00 g/mol
Exact Mass486.02
IUPAC Name—
SMILES[B]=P(O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16BN5O11P3/c11-28(18,26-30(22,23)27-29(19,20)21)24-2-6-5(17)1-7(25-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17-18H,1-2H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,6+,7+,28?/m0/s1
InChIKeyKTTIYEWPHIETFH-APKSMOALSA-N
XLogP-0.86
TPSA241.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.00
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
CID 131880854
CID 131880854
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
CID 50915195
CID 50915195
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491

Frequently Asked Questions

What is the IUPAC name of CID 10206456?
The IUPAC name of CID 10206456 (CID 10206456) is not available.
What is the SMILES notation for CID 10206456?
The canonical SMILES for CID 10206456 is [B]=P(O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of CID 10206456?
The InChIKey is KTTIYEWPHIETFH-APKSMOALSA-N. The full InChI is InChI=1S/C10H16BN5O11P3/c11-28(18,26-30(22,23)27-29(19,20)21)24-2-6-5(17)1-7(25-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17-18H,1-2H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,6+,7+,28?/m0/s1.
What are the key properties of CID 10206456?
CID 10206456 has a molecular weight of 486.00 g/mol, XLogP of -0.86, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10206456 is sourced from PubChem (CID 10206456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).