[(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C9H16N6O5S — CID 87160194

IUPAC[(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNc1ncnc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C9H16N6O5S/c10-8-12-3-13-9(15-8)14-5-1-4(6(16)7(5)17)2-20-21(11,18)19/h3-7,16-17H,1-2H2,(H2,11,18,19)(H3,10,12,13,14,15)/t4-,5-,6-,7+/m1/s1
InChIKeyQHZDDJBYFWZSQH-GBNDHIKLSA-N
MW320.33 g/mol
LogP-2.80
Rot. Bonds5

About [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 87160194) has the molecular formula C9H16N6O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID87160194
Molecular FormulaC9H16N6O5S
Molecular Weight320.33 g/mol
Exact Mass320.09
IUPAC Name[(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNc1ncnc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C9H16N6O5S/c10-8-12-3-13-9(15-8)14-5-1-4(6(16)7(5)17)2-20-21(11,18)19/h3-7,16-17H,1-2H2,(H2,11,18,19)(H3,10,12,13,14,15)/t4-,5-,6-,7+/m1/s1
InChIKeyQHZDDJBYFWZSQH-GBNDHIKLSA-N
XLogP-2.80
TPSA186.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-2.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 87160194) is [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is Nc1ncnc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is QHZDDJBYFWZSQH-GBNDHIKLSA-N. The full InChI is InChI=1S/C9H16N6O5S/c10-8-12-3-13-9(15-8)14-5-1-4(6(16)7(5)17)2-20-21(11,18)19/h3-7,16-17H,1-2H2,(H2,11,18,19)(H3,10,12,13,14,15)/t4-,5-,6-,7+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 320.33 g/mol, XLogP of -2.80, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 87160194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).