(3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C15H25N5O4 — CID 163315394

IUPAC(3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESNc1nc(NCCO)cc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)n1
InChIInChI=1S/C15H25N5O4/c16-14-18-12(17-3-6-21)7-13(19-14)20-4-1-15(2-5-20)8-10(22)11(23)9-24-15/h7,10-11,21-23H,1-6,8-9H2,(H3,16,17,18,19)/t10-,11+/m1/s1
InChIKeyYMTGMUMUBHSOSJ-MNOVXSKESA-N
MW339.40 g/mol
LogP-1.06
Rot. Bonds4

About (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 163315394) has the molecular formula C15H25N5O4 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID163315394
Molecular FormulaC15H25N5O4
Molecular Weight339.40 g/mol
Exact Mass339.19
IUPAC Name(3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESNc1nc(NCCO)cc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)n1
InChIInChI=1S/C15H25N5O4/c16-14-18-12(17-3-6-21)7-13(19-14)20-4-1-15(2-5-20)8-10(22)11(23)9-24-15/h7,10-11,21-23H,1-6,8-9H2,(H3,16,17,18,19)/t10-,11+/m1/s1
InChIKeyYMTGMUMUBHSOSJ-MNOVXSKESA-N
XLogP-1.06
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

2-[(2-amino-6-piperidin-1-ylpyrimidin-4-yl)amino]ethanol
CID 22613293
2-[[2-amino-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]amino]ethanol
CID 50948345
2-[[2-amino-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 72865913
2-[[2-amino-6-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 86283680
6-(4-ethylpiperazin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 80762545
3-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91761176
(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163311455
4-N-(cyclopropylmethyl)-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 130324603
4-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
CID 72881312
6-(3-aminoazetidin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 67157216
2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol
CID 50966599
2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 50973235

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 163315394) is (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is Nc1nc(NCCO)cc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)n1.
What is the InChIKey of (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is YMTGMUMUBHSOSJ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H25N5O4/c16-14-18-12(17-3-6-21)7-13(19-14)20-4-1-15(2-5-20)8-10(22)11(23)9-24-15/h7,10-11,21-23H,1-6,8-9H2,(H3,16,17,18,19)/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 339.40 g/mol, XLogP of -1.06, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 163315394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).