prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate

C12H15N5O4 — CID 131879127

IUPACprop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
SMILESC=CCOC(=O)[C@H](O)[C@H](O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H15N5O4/c1-2-3-21-12(20)9(19)7(18)4-17-6-16-8-10(13)14-5-15-11(8)17/h2,5-7,9,18-19H,1,3-4H2,(H2,13,14,15)/t7-,9-/m1/s1
InChIKeyLIJNZHKJOVLHNK-VXNVDRBHSA-N
MW293.28 g/mol
LogP-1.14
Rot. Bonds6

About prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate

prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate (PubChem CID 131879127) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
PubChem CID131879127
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Nameprop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
SMILESC=CCOC(=O)[C@H](O)[C@H](O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H15N5O4/c1-2-3-21-12(20)9(19)7(18)4-17-6-16-8-10(13)14-5-15-11(8)17/h2,5-7,9,18-19H,1,3-4H2,(H2,13,14,15)/t7-,9-/m1/s1
InChIKeyLIJNZHKJOVLHNK-VXNVDRBHSA-N
XLogP-1.14
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate with MolForge

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Related Compounds

methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
(3R,4S)-5-(6-aminopurin-9-yl)-2-methylidenepentane-1,3,4-triol
CID 10706793
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
9-(2-prop-2-enoxyethoxymethyl)purin-6-amine
CID 10824507
prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 134219056
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
CID 67880433
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
1-[2-aminoethyl-[2-(6-aminopurin-9-yl)-1-hydroxyethyl]amino]propan-2-one
CID 143306855
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate?
The IUPAC name of prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate (CID 131879127) is prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate.
What is the SMILES notation for prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate?
The canonical SMILES for prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate is C=CCOC(=O)[C@H](O)[C@H](O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate?
The InChIKey is LIJNZHKJOVLHNK-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-2-3-21-12(20)9(19)7(18)4-17-6-16-8-10(13)14-5-15-11(8)17/h2,5-7,9,18-19H,1,3-4H2,(H2,13,14,15)/t7-,9-/m1/s1.
What are the key properties of prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate?
prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate has a molecular weight of 293.28 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate is sourced from PubChem (CID 131879127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).