[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid

C15H24N4O5S — CID 91522160

IUPAC[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid
SMILESCN([C@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C15H24N4O5S/c1-19(25(21,22)23)12-6-11(7-13(12)20)24-15-8-14(16-9-17-15)18-10-4-2-3-5-10/h8-13,20H,2-7H2,1H3,(H,16,17,18)(H,21,22,23)/t11-,12+,13+/m1/s1
InChIKeyLJMSCACJSHWYNN-AGIUHOORSA-N
MW372.45 g/mol
LogP0.84
Rot. Bonds6

About [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid

[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid (PubChem CID 91522160) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid
PubChem CID91522160
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid
SMILESCN([C@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C15H24N4O5S/c1-19(25(21,22)23)12-6-11(7-13(12)20)24-15-8-14(16-9-17-15)18-10-4-2-3-5-10/h8-13,20H,2-7H2,1H3,(H,16,17,18)(H,21,22,23)/t11-,12+,13+/m1/s1
InChIKeyLJMSCACJSHWYNN-AGIUHOORSA-N
XLogP0.84
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid?
The IUPAC name of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid (CID 91522160) is [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid.
What is the SMILES notation for [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid?
The canonical SMILES for [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid is CN([C@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O)S(=O)(=O)O.
What is the InChIKey of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid?
The InChIKey is LJMSCACJSHWYNN-AGIUHOORSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-19(25(21,22)23)12-6-11(7-13(12)20)24-15-8-14(16-9-17-15)18-10-4-2-3-5-10/h8-13,20H,2-7H2,1H3,(H,16,17,18)(H,21,22,23)/t11-,12+,13+/m1/s1.
What are the key properties of [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid?
[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid has a molecular weight of 372.45 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]-methylsulfamic acid is sourced from PubChem (CID 91522160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).