(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C14H21ClN4O3 — CID 164688444

IUPAC(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1nc(N)nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c1Cl
InChIInChI=1S/C14H21ClN4O3/c1-8-10(15)12(18-13(16)17-8)19-5-3-14(4-6-19)11(21)9(20)2-7-22-14/h9,11,20-21H,2-7H2,1H3,(H2,16,17,18)/t9-,11-/m0/s1
InChIKeyZOBMMXHNFPQJAA-ONGXEEELSA-N
MW328.80 g/mol
LogP0.50
Rot. Bonds1

About (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 164688444) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID164688444
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1nc(N)nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c1Cl
InChIInChI=1S/C14H21ClN4O3/c1-8-10(15)12(18-13(16)17-8)19-5-3-14(4-6-19)11(21)9(20)2-7-22-14/h9,11,20-21H,2-7H2,1H3,(H2,16,17,18)/t9-,11-/m0/s1
InChIKeyZOBMMXHNFPQJAA-ONGXEEELSA-N
XLogP0.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 164688444) is (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is Cc1nc(N)nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c1Cl.
What is the InChIKey of (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is ZOBMMXHNFPQJAA-ONGXEEELSA-N. The full InChI is InChI=1S/C14H21ClN4O3/c1-8-10(15)12(18-13(16)17-8)19-5-3-14(4-6-19)11(21)9(20)2-7-22-14/h9,11,20-21H,2-7H2,1H3,(H2,16,17,18)/t9-,11-/m0/s1.
What are the key properties of (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 328.80 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 164688444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).