2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid

C20H28N6O4 — CID 110144790

IUPAC2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCN(C(=O)CC1(CC(=O)O)CCCC1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C20H28N6O4/c1-25(14(27)8-20(9-15(28)29)6-2-3-7-20)12-4-5-13(17(12)30)26-11-24-16-18(21)22-10-23-19(16)26/h10-13,17,30H,2-9H2,1H3,(H,28,29)(H2,21,22,23)/t12-,13+,17+/m1/s1
InChIKeyNRJWFGGFZLVBQF-IGCXYCKISA-N
MW416.48 g/mol
LogP1.36
Rot. Bonds6

About 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 110144790) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID110144790
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCN(C(=O)CC1(CC(=O)O)CCCC1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C20H28N6O4/c1-25(14(27)8-20(9-15(28)29)6-2-3-7-20)12-4-5-13(17(12)30)26-11-24-16-18(21)22-10-23-19(16)26/h10-13,17,30H,2-9H2,1H3,(H,28,29)(H2,21,22,23)/t12-,13+,17+/m1/s1
InChIKeyNRJWFGGFZLVBQF-IGCXYCKISA-N
XLogP1.36
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid (CID 110144790) is 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid is CN(C(=O)CC1(CC(=O)O)CCCC1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O.
What is the InChIKey of 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is NRJWFGGFZLVBQF-IGCXYCKISA-N. The full InChI is InChI=1S/C20H28N6O4/c1-25(14(27)8-20(9-15(28)29)6-2-3-7-20)12-4-5-13(17(12)30)26-11-24-16-18(21)22-10-23-19(16)26/h10-13,17,30H,2-9H2,1H3,(H,28,29)(H2,21,22,23)/t12-,13+,17+/m1/s1.
What are the key properties of 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 110144790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).