5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid

C16H22N6O5 — CID 110135230

IUPAC5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid
SMILESCNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CCCC(=O)O)[C@H](O)[C@@H]3O)c12
InChIInChI=1S/C16H22N6O5/c1-17-15-12-16(19-6-18-15)20-7-22(12)9-5-8(13(26)14(9)27)21-10(23)3-2-4-11(24)25/h6-9,13-14,26-27H,2-5H2,1H3,(H,21,23)(H,24,25)(H,17,18,19)/t8-,9+,13+,14-/m1/s1
InChIKeyCMCLAJWZTDKVNH-OBPYKSBLSA-N
MW378.39 g/mol
LogP-0.73
Rot. Bonds7

About 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid

5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid (PubChem CID 110135230) has the molecular formula C16H22N6O5 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid
PubChem CID110135230
Molecular FormulaC16H22N6O5
Molecular Weight378.39 g/mol
Exact Mass378.17
IUPAC Name5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid
SMILESCNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CCCC(=O)O)[C@H](O)[C@@H]3O)c12
InChIInChI=1S/C16H22N6O5/c1-17-15-12-16(19-6-18-15)20-7-22(12)9-5-8(13(26)14(9)27)21-10(23)3-2-4-11(24)25/h6-9,13-14,26-27H,2-5H2,1H3,(H,21,23)(H,24,25)(H,17,18,19)/t8-,9+,13+,14-/m1/s1
InChIKeyCMCLAJWZTDKVNH-OBPYKSBLSA-N
XLogP-0.73
TPSA162.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid (CID 110135230) is 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid is CNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CCCC(=O)O)[C@H](O)[C@@H]3O)c12.
What is the InChIKey of 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid?
The InChIKey is CMCLAJWZTDKVNH-OBPYKSBLSA-N. The full InChI is InChI=1S/C16H22N6O5/c1-17-15-12-16(19-6-18-15)20-7-22(12)9-5-8(13(26)14(9)27)21-10(23)3-2-4-11(24)25/h6-9,13-14,26-27H,2-5H2,1H3,(H,21,23)(H,24,25)(H,17,18,19)/t8-,9+,13+,14-/m1/s1.
What are the key properties of 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid?
5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid has a molecular weight of 378.39 g/mol, XLogP of -0.73, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 110135230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).