1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one

C14H19N5O5 — CID 57270283

IUPAC1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@]1(O)CO[C@H](CO)[C@@]1(O)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H19N5O5/c1-7(2)10(21)13(22)4-24-8(3-20)14(13,23)19-6-18-9-11(15)16-5-17-12(9)19/h5-8,20,22-23H,3-4H2,1-2H3,(H2,15,16,17)/t8-,13+,14+/m1/s1
InChIKeyXXMLWNLINMOQCL-ULOPGQLASA-N
MW337.34 g/mol
LogP-1.60
Rot. Bonds4

About 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one

1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one (PubChem CID 57270283) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one
PubChem CID57270283
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@]1(O)CO[C@H](CO)[C@@]1(O)n1cnc2c(N)ncnc21
InChIInChI=1S/C14H19N5O5/c1-7(2)10(21)13(22)4-24-8(3-20)14(13,23)19-6-18-9-11(15)16-5-17-12(9)19/h5-8,20,22-23H,3-4H2,1-2H3,(H2,15,16,17)/t8-,13+,14+/m1/s1
InChIKeyXXMLWNLINMOQCL-ULOPGQLASA-N
XLogP-1.60
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 67235799
(2R,3R,4S,5S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 67217085
(2R,3R,5S)-2-(6-aminopurin-9-yl)-2-chloro-5-(hydroxymethyl)oxolan-3-ol
CID 145088486
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,3S,5S)-5-(6-aminopurin-9-yl)-5-[butyl(dimethyl)silyl]-2-(hydroxymethyl)oxolan-3-ol
CID 67780261
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 134460327
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one (CID 57270283) is 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@]1(O)CO[C@H](CO)[C@@]1(O)n1cnc2c(N)ncnc21.
What is the InChIKey of 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one?
The InChIKey is XXMLWNLINMOQCL-ULOPGQLASA-N. The full InChI is InChI=1S/C14H19N5O5/c1-7(2)10(21)13(22)4-24-8(3-20)14(13,23)19-6-18-9-11(15)16-5-17-12(9)19/h5-8,20,22-23H,3-4H2,1-2H3,(H2,15,16,17)/t8-,13+,14+/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one?
1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one has a molecular weight of 337.34 g/mol, XLogP of -1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 57270283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).