(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C13H19N7O3 — CID 118725245

IUPAC(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESNC/C=C\NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h1,3,5-7,9-10,13,16,21-22H,2,4,14H2,(H2,15,17,18)/b3-1-/t7-,9-,10-,13-/m0/s1
InChIKeyISECYUURRSIGAR-XIVAQYSHSA-N
MW321.34 g/mol
LogP-1.91
Rot. Bonds5

About (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 118725245) has the molecular formula C13H19N7O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
PubChem CID118725245
Molecular FormulaC13H19N7O3
Molecular Weight321.34 g/mol
Exact Mass321.15
IUPAC Name(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESNC/C=C\NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h1,3,5-7,9-10,13,16,21-22H,2,4,14H2,(H2,15,17,18)/b3-1-/t7-,9-,10-,13-/m0/s1
InChIKeyISECYUURRSIGAR-XIVAQYSHSA-N
XLogP-1.91
TPSA157.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(3-hydroxyprop-2-enylamino)methyl]oxolane-3,4-diol
CID 70504483
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 118725245) is (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is NC/C=C\NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The InChIKey is ISECYUURRSIGAR-XIVAQYSHSA-N. The full InChI is InChI=1S/C13H19N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h1,3,5-7,9-10,13,16,21-22H,2,4,14H2,(H2,15,17,18)/b3-1-/t7-,9-,10-,13-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 321.34 g/mol, XLogP of -1.91, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 118725245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).