ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate

C16H23N5O3 — CID 143062608

IUPACethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate
SMILESCC.CCOC(=O)/C=C/C1CCC(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C14H17N5O3.C2H6/c1-2-21-11(20)6-4-9-3-5-10(22-9)19-8-18-12-13(15)16-7-17-14(12)19;1-2/h4,6-10H,2-3,5H2,1H3,(H2,15,16,17);1-2H3/b6-4+;
InChIKeyHPQHRSNUVOQINQ-CVDVRWGVSA-N
MW333.39 g/mol
LogP2.23
Rot. Bonds4

About ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate

ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate (PubChem CID 143062608) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate
PubChem CID143062608
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Nameethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate
SMILESCC.CCOC(=O)/C=C/C1CCC(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C14H17N5O3.C2H6/c1-2-21-11(20)6-4-9-3-5-10(22-9)19-8-18-12-13(15)16-7-17-14(12)19;1-2/h4,6-10H,2-3,5H2,1H3,(H2,15,16,17);1-2H3/b6-4+;
InChIKeyHPQHRSNUVOQINQ-CVDVRWGVSA-N
XLogP2.23
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
[5-(6-aminopurin-9-yl)oxolan-2-yl]methanetriol
CID 167504350
9-(6-methyloxan-2-yl)purin-6-amine
CID 91511498
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate?
The IUPAC name of ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate (CID 143062608) is ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate.
What is the SMILES notation for ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate?
The canonical SMILES for ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate is CC.CCOC(=O)/C=C/C1CCC(n2cnc3c(N)ncnc32)O1.
What is the InChIKey of ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate?
The InChIKey is HPQHRSNUVOQINQ-CVDVRWGVSA-N. The full InChI is InChI=1S/C14H17N5O3.C2H6/c1-2-21-11(20)6-4-9-3-5-10(22-9)19-8-18-12-13(15)16-7-17-14(12)19;1-2/h4,6-10H,2-3,5H2,1H3,(H2,15,16,17);1-2H3/b6-4+;.
What are the key properties of ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate?
ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate has a molecular weight of 333.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 143062608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).