9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

C18H27N5O5 — CID 135965718

IUPAC9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCCC(=O)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NCC(C)C)nc32)C(O)[C@H]1O
InChIInChI=1S/C18H27N5O5/c1-4-10(24)5-6-11-13(25)14(26)17(28-11)23-8-20-12-15(23)21-18(22-16(12)27)19-7-9(2)3/h8-9,11,13-14,17,25-26H,4-7H2,1-3H3,(H2,19,21,22,27)/t11-,13+,14?,17-/m1/s1
InChIKeyNLVNACJSCQUTCC-NUKIEUHSSA-N
MW393.44 g/mol
LogP0.57
Rot. Bonds8

About 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (PubChem CID 135965718) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
PubChem CID135965718
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCCC(=O)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NCC(C)C)nc32)C(O)[C@H]1O
InChIInChI=1S/C18H27N5O5/c1-4-10(24)5-6-11-13(25)14(26)17(28-11)23-8-20-12-15(23)21-18(22-16(12)27)19-7-9(2)3/h8-9,11,13-14,17,25-26H,4-7H2,1-3H3,(H2,19,21,22,27)/t11-,13+,14?,17-/m1/s1
InChIKeyNLVNACJSCQUTCC-NUKIEUHSSA-N
XLogP0.57
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 160540373
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 161050402
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-hydroxybutan-2-yl]amino]-1H-purin-6-one
CID 136709108
9-[(6aR,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 153277565
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (CID 135965718) is 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is CCC(=O)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NCC(C)C)nc32)C(O)[C@H]1O.
What is the InChIKey of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The InChIKey is NLVNACJSCQUTCC-NUKIEUHSSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-4-10(24)5-6-11-13(25)14(26)17(28-11)23-8-20-12-15(23)21-18(22-16(12)27)19-7-9(2)3/h8-9,11,13-14,17,25-26H,4-7H2,1-3H3,(H2,19,21,22,27)/t11-,13+,14?,17-/m1/s1.
What are the key properties of 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one has a molecular weight of 393.44 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is sourced from PubChem (CID 135965718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).