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

C17H27N5O4 — CID 163318530

IUPAC(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESNc1cc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc(N2CCOCC2)n1
InChIInChI=1S/C17H27N5O4/c18-13-11-14(20-16(19-13)22-6-9-25-10-7-22)21-4-2-17(3-5-21)15(24)12(23)1-8-26-17/h11-12,15,23-24H,1-10H2,(H2,18,19,20)/t12-,15-/m0/s1
InChIKeyMIBLPPJCJJFVEW-WFASDCNBSA-N
MW365.43 g/mol
LogP-0.62
Rot. Bonds2

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

(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 163318530) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID163318530
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESNc1cc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc(N2CCOCC2)n1
InChIInChI=1S/C17H27N5O4/c18-13-11-14(20-16(19-13)22-6-9-25-10-7-22)21-4-2-17(3-5-21)15(24)12(23)1-8-26-17/h11-12,15,23-24H,1-10H2,(H2,18,19,20)/t12-,15-/m0/s1
InChIKeyMIBLPPJCJJFVEW-WFASDCNBSA-N
XLogP-0.62
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163306327
(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 165420578
4-(2-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-4-yl)morpholine
CID 67897493
(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164688444
(5S)-9-(6-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97116191
(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97148136
2,6-dimorpholin-4-ylpyrimidine-4-carboxylate
CID 6989309
(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97188648
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol
CID 90456839
8-(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112935398
8-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-oxa-8-azaspiro[4.5]decane
CID 90226435
1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-phenylpiperidin-4-ol
CID 68870383

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 163318530) is (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is Nc1cc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)nc(N2CCOCC2)n1.
What is the InChIKey of (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is MIBLPPJCJJFVEW-WFASDCNBSA-N. The full InChI is InChI=1S/C17H27N5O4/c18-13-11-14(20-16(19-13)22-6-9-25-10-7-22)21-4-2-17(3-5-21)15(24)12(23)1-8-26-17/h11-12,15,23-24H,1-10H2,(H2,18,19,20)/t12-,15-/m0/s1.
What are the key properties of (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 365.43 g/mol, XLogP of -0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 163318530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).