(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide

C13H18N6O4 — CID 3044933

IUPAC(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide
SMILESCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
InChIKeyUQGKLARJCHZHSS-QRIDJOKKSA-N
MW322.33 g/mol
LogP-1.45
Rot. Bonds4

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide (PubChem CID 3044933) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide
PubChem CID3044933
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide
SMILESCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
InChIKeyUQGKLARJCHZHSS-QRIDJOKKSA-N
XLogP-1.45
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

Aminonucleoside
CID 6020
Neca
CID 448222
Apadenoson
CID 9805430
Tecadenoson
CID 158795
N6-Methyladenosine
CID 102175
Evodenoson
CID 11627443
N6-Cyclopentyladenosine
CID 657378
2'-Amino-2'-deoxyadenosine
CID 447594
Succinoadenosine
CID 20849086
2-Methoxyadenosine
CID 9796227
5'-(N-Cyclopropyl)carboxamidoadenosine
CID 1761
ADP ribose
CID 30243

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide (CID 3044933) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide is CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide?
The InChIKey is UQGKLARJCHZHSS-QRIDJOKKSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide has a molecular weight of 322.33 g/mol, XLogP of -1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyloxolane-2-carboxamide is sourced from PubChem (CID 3044933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).