2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H17N5O5 — CID 155887026

IUPAC2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=CCOc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O
InChIInChI=1S/C13H17N5O5/c1-2-3-22-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)23-12/h2,5-6,8-9,12,19-21H,1,3-4H2,(H2,14,15,16)
InChIKeyKXJZSIPISHDOMT-UHFFFAOYSA-N
MW323.31 g/mol
LogP-1.42
Rot. Bonds5

About 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155887026) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155887026
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=CCOc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O
InChIInChI=1S/C13H17N5O5/c1-2-3-22-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)23-12/h2,5-6,8-9,12,19-21H,1,3-4H2,(H2,14,15,16)
InChIKeyKXJZSIPISHDOMT-UHFFFAOYSA-N
XLogP-1.42
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139600941
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40806748
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 155887026) is 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is C=CCOc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O.
What is the InChIKey of 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KXJZSIPISHDOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-2-3-22-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)23-12/h2,5-6,8-9,12,19-21H,1,3-4H2,(H2,14,15,16).
What are the key properties of 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 323.31 g/mol, XLogP of -1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155887026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).