CID 88502631

C13H21N5O6P2 — CID 88502631

IUPAC—
SMILESNc1nc2c(ncn2CCCCCCCO/[P+]([O-])=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H21N5O6P2/c14-13-16-11-10(12(19)17-13)15-8-18(11)6-4-2-1-3-5-7-24-25(20)9-26(21,22)23/h8-9H,1-7H2,(H2,21,22,23)(H3,14,16,17,19)
InChIKeyJUDPLZXARBZLHJ-UHFFFAOYSA-N
MW405.29 g/mol
LogP0.28
Rot. Bonds10

About CID 88502631

CID 88502631 (PubChem CID 88502631) has the molecular formula C13H21N5O6P2 and a molecular weight of 405.29 g/mol.

Molecular Properties

Compound NameCID 88502631
PubChem CID88502631
Molecular FormulaC13H21N5O6P2
Molecular Weight405.29 g/mol
Exact Mass405.10
IUPAC Name—
SMILESNc1nc2c(ncn2CCCCCCCO/[P+]([O-])=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H21N5O6P2/c14-13-16-11-10(12(19)17-13)15-8-18(11)6-4-2-1-3-5-7-24-25(20)9-26(21,22)23/h8-9H,1-7H2,(H2,21,22,23)(H3,14,16,17,19)
InChIKeyJUDPLZXARBZLHJ-UHFFFAOYSA-N
XLogP0.28
TPSA179.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 88502631 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid
CID 155552605
2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
CID 172638073
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
CID 135432866
2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
CID 136682583

Frequently Asked Questions

What is the IUPAC name of CID 88502631?
The IUPAC name of CID 88502631 (CID 88502631) is not available.
What is the SMILES notation for CID 88502631?
The canonical SMILES for CID 88502631 is Nc1nc2c(ncn2CCCCCCCO/[P+]([O-])=C/P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of CID 88502631?
The InChIKey is JUDPLZXARBZLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O6P2/c14-13-16-11-10(12(19)17-13)15-8-18(11)6-4-2-1-3-5-7-24-25(20)9-26(21,22)23/h8-9H,1-7H2,(H2,21,22,23)(H3,14,16,17,19).
What are the key properties of CID 88502631?
CID 88502631 has a molecular weight of 405.29 g/mol, XLogP of 0.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88502631 is sourced from PubChem (CID 88502631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).