hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane

C10H18N4O4P+ — CID 160545407

IUPAChydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane
SMILESC.O=[P+](O)O[C@H]1C[C@H](Nc2ncncn2)C[C@@H]1CO
InChIInChI=1S/C9H13N4O4P.CH4/c14-3-6-1-7(2-8(6)17-18(15)16)13-9-11-4-10-5-12-9;/h4-8,14H,1-3H2,(H-,10,11,12,13,15,16);1H4/p+1/t6-,7-,8+;/m1./s1
InChIKeyANSMQGCLICKDDZ-LRACWOHVSA-O
MW289.25 g/mol
LogP0.73
Rot. Bonds5

About hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane

hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane (PubChem CID 160545407) has the molecular formula C10H18N4O4P+ and a molecular weight of 289.25 g/mol. Its IUPAC name is hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane.

Molecular Properties

Compound Namehydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane
PubChem CID160545407
Molecular FormulaC10H18N4O4P+
Molecular Weight289.25 g/mol
Exact Mass289.11
IUPAC Namehydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane
SMILESC.O=[P+](O)O[C@H]1C[C@H](Nc2ncncn2)C[C@@H]1CO
InChIInChI=1S/C9H13N4O4P.CH4/c14-3-6-1-7(2-8(6)17-18(15)16)13-9-11-4-10-5-12-9;/h4-8,14H,1-3H2,(H-,10,11,12,13,15,16);1H4/p+1/t6-,7-,8+;/m1./s1
InChIKeyANSMQGCLICKDDZ-LRACWOHVSA-O
XLogP0.73
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane?
The IUPAC name of hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane (CID 160545407) is hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane.
What is the SMILES notation for hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane?
The canonical SMILES for hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane is C.O=[P+](O)O[C@H]1C[C@H](Nc2ncncn2)C[C@@H]1CO.
What is the InChIKey of hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane?
The InChIKey is ANSMQGCLICKDDZ-LRACWOHVSA-O. The full InChI is InChI=1S/C9H13N4O4P.CH4/c14-3-6-1-7(2-8(6)17-18(15)16)13-9-11-4-10-5-12-9;/h4-8,14H,1-3H2,(H-,10,11,12,13,15,16);1H4/p+1/t6-,7-,8+;/m1./s1.
What are the key properties of hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane?
hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane has a molecular weight of 289.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(1S,2R,4R)-2-(hydroxymethyl)-4-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-oxophosphanium;methane is sourced from PubChem (CID 160545407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).