(4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol

C14H21ClN4O4 — CID 11850593

IUPAC(4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol
SMILESNc1c(Cl)ncnc1N[C@H]1[C@@H](CO)CO[C@@]2(CCC[C@H]2O)[C@H]1O
InChIInChI=1S/C14H21ClN4O4/c15-12-9(16)13(18-6-17-12)19-10-7(4-20)5-23-14(11(10)22)3-1-2-8(14)21/h6-8,10-11,20-22H,1-5,16H2,(H,17,18,19)/t7-,8+,10-,11-,14+/m0/s1
InChIKeyWWWKBMZQALLKSB-NEXPTJEISA-N
MW344.80 g/mol
LogP-0.22
Rot. Bonds3

About (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol

(4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol (PubChem CID 11850593) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol.

Molecular Properties

Compound Name(4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol
PubChem CID11850593
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name(4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol
SMILESNc1c(Cl)ncnc1N[C@H]1[C@@H](CO)CO[C@@]2(CCC[C@H]2O)[C@H]1O
InChIInChI=1S/C14H21ClN4O4/c15-12-9(16)13(18-6-17-12)19-10-7(4-20)5-23-14(11(10)22)3-1-2-8(14)21/h6-8,10-11,20-22H,1-5,16H2,(H,17,18,19)/t7-,8+,10-,11-,14+/m0/s1
InChIKeyWWWKBMZQALLKSB-NEXPTJEISA-N
XLogP-0.22
TPSA133.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol with MolForge

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Related Compounds

4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 14104444
6-chloro-4-N-(2,2-dimethylcyclohexyl)pyrimidine-4,5-diamine
CID 79862142
[(1R)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclopentyl]methanol;ethane;propane-2,2-diol
CID 144952554
[1-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexyl]methanol
CID 63023085
6-chloro-4-N-(3,3,5,5-tetramethylcyclohexyl)pyrimidine-4,5-diamine
CID 103965332
6-chloro-4-N-(1-ethylcyclopropyl)pyrimidine-4,5-diamine
CID 131052391
[2-[(6-chloro-5-ethylpyrimidin-4-yl)amino]cyclohexyl]methanol
CID 106364141
6-chloro-4-N-(4-propylcyclohexyl)pyrimidine-4,5-diamine
CID 55143310
[(4R,6R)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]methanol
CID 101483160
methyl 3-[(5-amino-6-chloropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
CID 139295528
4-[(5-amino-6-chloropyrimidin-4-yl)amino]pyrrolidin-2-one
CID 106182693
2-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-ethylpropane-1,3-diol
CID 107864514

Frequently Asked Questions

What is the IUPAC name of (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol?
The IUPAC name of (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol (CID 11850593) is (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol.
What is the SMILES notation for (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol?
The canonical SMILES for (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol is Nc1c(Cl)ncnc1N[C@H]1[C@@H](CO)CO[C@@]2(CCC[C@H]2O)[C@H]1O.
What is the InChIKey of (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol?
The InChIKey is WWWKBMZQALLKSB-NEXPTJEISA-N. The full InChI is InChI=1S/C14H21ClN4O4/c15-12-9(16)13(18-6-17-12)19-10-7(4-20)5-23-14(11(10)22)3-1-2-8(14)21/h6-8,10-11,20-22H,1-5,16H2,(H,17,18,19)/t7-,8+,10-,11-,14+/m0/s1.
What are the key properties of (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol?
(4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol has a molecular weight of 344.80 g/mol, XLogP of -0.22, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8S,9S,10S)-9-[(5-amino-6-chloropyrimidin-4-yl)amino]-8-(hydroxymethyl)-6-oxaspiro[4.5]decane-4,10-diol is sourced from PubChem (CID 11850593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).