(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C14H17N7O4 — CID 58085640

IUPAC(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N7O4/c1-3-17-11-7-12(20-6(4-15)19-11)21(5-18-7)14-9(23)8(22)10(25-14)13(24)16-2/h5,8-10,14,22-23H,3H2,1-2H3,(H,16,24)(H,17,19,20)/t8-,9+,10-,14+/m0/s1
InChIKeyKQKKVTXUTZDCON-AEISUSGSSA-N
MW347.34 g/mol
LogP-1.51
Rot. Bonds4

About (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 58085640) has the molecular formula C14H17N7O4 and a molecular weight of 347.34 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID58085640
Molecular FormulaC14H17N7O4
Molecular Weight347.34 g/mol
Exact Mass347.13
IUPAC Name(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N7O4/c1-3-17-11-7-12(20-6(4-15)19-11)21(5-18-7)14-9(23)8(22)10(25-14)13(24)16-2/h5,8-10,14,22-23H,3H2,1-2H3,(H,16,24)(H,17,19,20)/t8-,9+,10-,14+/m0/s1
InChIKeyKQKKVTXUTZDCON-AEISUSGSSA-N
XLogP-1.51
TPSA158.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(3aR,4R,6S,6aS)-4-[2-cyano-6-(ethylamino)purin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 58085632
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
(2S,3S,4R,5R)-5-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 162676871
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178638
(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 25224131
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 59909589
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 58085640) is (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CCNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is KQKKVTXUTZDCON-AEISUSGSSA-N. The full InChI is InChI=1S/C14H17N7O4/c1-3-17-11-7-12(20-6(4-15)19-11)21(5-18-7)14-9(23)8(22)10(25-14)13(24)16-2/h5,8-10,14,22-23H,3H2,1-2H3,(H,16,24)(H,17,19,20)/t8-,9+,10-,14+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 347.34 g/mol, XLogP of -1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 58085640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).