[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid

C13H18N6O6 — CID 69438935

IUPAC[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid
SMILESCCN(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C13H18N6O6/c1-2-19(13(23)24)17-10-7-11(15-4-14-10)18(5-16-7)12-9(22)8(21)6(3-20)25-12/h4-6,8-9,12,20-22H,2-3H2,1H3,(H,23,24)(H,14,15,17)/t6-,8-,9-,12-/m1/s1
InChIKeyPJVWTMCQGUZWKQ-WOUKDFQISA-N
MW354.32 g/mol
LogP-1.24
Rot. Bonds5

About [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid

[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid (PubChem CID 69438935) has the molecular formula C13H18N6O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid.

Molecular Properties

Compound Name[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid
PubChem CID69438935
Molecular FormulaC13H18N6O6
Molecular Weight354.32 g/mol
Exact Mass354.13
IUPAC Name[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid
SMILESCCN(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C13H18N6O6/c1-2-19(13(23)24)17-10-7-11(15-4-14-10)18(5-16-7)12-9(22)8(21)6(3-20)25-12/h4-6,8-9,12,20-22H,2-3H2,1H3,(H,23,24)(H,14,15,17)/t6-,8-,9-,12-/m1/s1
InChIKeyPJVWTMCQGUZWKQ-WOUKDFQISA-N
XLogP-1.24
TPSA166.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
(2R,3R,4S,5R)-2-[6-(deuteriomethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170698901
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354

Frequently Asked Questions

What is the IUPAC name of [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid?
The IUPAC name of [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid (CID 69438935) is [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid.
What is the SMILES notation for [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid?
The canonical SMILES for [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid is CCN(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid?
The InChIKey is PJVWTMCQGUZWKQ-WOUKDFQISA-N. The full InChI is InChI=1S/C13H18N6O6/c1-2-19(13(23)24)17-10-7-11(15-4-14-10)18(5-16-7)12-9(22)8(21)6(3-20)25-12/h4-6,8-9,12,20-22H,2-3H2,1H3,(H,23,24)(H,14,15,17)/t6-,8-,9-,12-/m1/s1.
What are the key properties of [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid?
[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid has a molecular weight of 354.32 g/mol, XLogP of -1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-ethylcarbamic acid is sourced from PubChem (CID 69438935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).