CID 71752147

C17H21N6O4P — CID 71752147

IUPAC—
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(=O)OO.[H][H]
InChIInChI=1S/C17H18N6.HO4P.H2/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-4-5(2)3;/h6,8-12,15H,1-5H2,(H,19,20,21);1H;1H/t15-;;/m1../s1
InChIKeySRLPIZNAOXYWLY-QCUBGVIVSA-N
MW404.37 g/mol
LogP4.28
Rot. Bonds5

About CID 71752147

CID 71752147 (PubChem CID 71752147) has the molecular formula C17H21N6O4P and a molecular weight of 404.37 g/mol.

Molecular Properties

Compound NameCID 71752147
PubChem CID71752147
Molecular FormulaC17H21N6O4P
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name—
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(=O)OO.[H][H]
InChIInChI=1S/C17H18N6.HO4P.H2/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-4-5(2)3;/h6,8-12,15H,1-5H2,(H,19,20,21);1H;1H/t15-;;/m1../s1
InChIKeySRLPIZNAOXYWLY-QCUBGVIVSA-N
XLogP4.28
TPSA146.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71752147?
The IUPAC name of CID 71752147 (CID 71752147) is not available.
What is the SMILES notation for CID 71752147?
The canonical SMILES for CID 71752147 is N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(=O)OO.[H][H].
What is the InChIKey of CID 71752147?
The InChIKey is SRLPIZNAOXYWLY-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H18N6.HO4P.H2/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-4-5(2)3;/h6,8-12,15H,1-5H2,(H,19,20,21);1H;1H/t15-;;/m1../s1.
What are the key properties of CID 71752147?
CID 71752147 has a molecular weight of 404.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71752147 is sourced from PubChem (CID 71752147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).