2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one

C14H22N4O4 — CID 163318307

IUPAC2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one
SMILESC[C@]1(O)CC2(CCN(c3cc(=O)[nH]c(N)n3)CC2)OC[C@@H]1O
InChIInChI=1S/C14H22N4O4/c1-13(21)8-14(22-7-9(13)19)2-4-18(5-3-14)10-6-11(20)17-12(15)16-10/h6,9,19,21H,2-5,7-8H2,1H3,(H3,15,16,17,20)/t9-,13-/m0/s1
InChIKeyVRJHHXNAPXMLBW-ZANVPECISA-N
MW310.35 g/mol
LogP-0.78
Rot. Bonds1

About 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one

2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one (PubChem CID 163318307) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one
PubChem CID163318307
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one
SMILESC[C@]1(O)CC2(CCN(c3cc(=O)[nH]c(N)n3)CC2)OC[C@@H]1O
InChIInChI=1S/C14H22N4O4/c1-13(21)8-14(22-7-9(13)19)2-4-18(5-3-14)10-6-11(20)17-12(15)16-10/h6,9,19,21H,2-5,7-8H2,1H3,(H3,15,16,17,20)/t9-,13-/m0/s1
InChIKeyVRJHHXNAPXMLBW-ZANVPECISA-N
XLogP-0.78
TPSA124.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one (CID 163318307) is 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one is C[C@]1(O)CC2(CCN(c3cc(=O)[nH]c(N)n3)CC2)OC[C@@H]1O.
What is the InChIKey of 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one?
The InChIKey is VRJHHXNAPXMLBW-ZANVPECISA-N. The full InChI is InChI=1S/C14H22N4O4/c1-13(21)8-14(22-7-9(13)19)2-4-18(5-3-14)10-6-11(20)17-12(15)16-10/h6,9,19,21H,2-5,7-8H2,1H3,(H3,15,16,17,20)/t9-,13-/m0/s1.
What are the key properties of 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one?
2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one has a molecular weight of 310.35 g/mol, XLogP of -0.78, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 163318307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).