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

C18H26N6O5 — CID 110135231

IUPAC5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C18H26N6O5/c1-18(2,6-12(26)27)5-11(25)23-9-4-10(15(29)14(9)28)24-8-22-17-13(24)16(19-3)20-7-21-17/h7-10,14-15,28-29H,4-6H2,1-3H3,(H,23,25)(H,26,27)(H,19,20,21)/t9-,10+,14-,15+/m1/s1
InChIKeyNPVCVRDYXLJYHP-MMDVMMEASA-N
MW406.44 g/mol
LogP-0.09
Rot. Bonds7

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

5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110135231) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110135231
Molecular FormulaC18H26N6O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Name5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C18H26N6O5/c1-18(2,6-12(26)27)5-11(25)23-9-4-10(15(29)14(9)28)24-8-22-17-13(24)16(19-3)20-7-21-17/h7-10,14-15,28-29H,4-6H2,1-3H3,(H,23,25)(H,26,27)(H,19,20,21)/t9-,10+,14-,15+/m1/s1
InChIKeyNPVCVRDYXLJYHP-MMDVMMEASA-N
XLogP-0.09
TPSA162.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 110135231) is 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CNc1ncnc2ncn([C@H]3C[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@H]3O)c12.
What is the InChIKey of 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NPVCVRDYXLJYHP-MMDVMMEASA-N. The full InChI is InChI=1S/C18H26N6O5/c1-18(2,6-12(26)27)5-11(25)23-9-4-10(15(29)14(9)28)24-8-22-17-13(24)16(19-3)20-7-21-17/h7-10,14-15,28-29H,4-6H2,1-3H3,(H,23,25)(H,26,27)(H,19,20,21)/t9-,10+,14-,15+/m1/s1.
What are the key properties of 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 406.44 g/mol, XLogP of -0.09, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R,3S,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110135231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).