2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid

C21H31N7O5 — CID 110154552

IUPAC2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESC[C@@]1(O)C[C@H](O)CN(C(=O)CC2(CC(=O)O)CCCC2)C[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C21H31N7O5/c1-20(33)6-12(29)9-27(14(30)7-21(8-15(31)32)4-2-3-5-21)10-13(20)28-11-24-16-17(22)25-19(23)26-18(16)28/h11-13,29,33H,2-10H2,1H3,(H,31,32)(H4,22,23,25,26)/t12-,13+,20+/m0/s1
InChIKeyCIIDMWBREMDKFA-MRRFBWAASA-N
MW461.52 g/mol
LogP0.30
Rot. Bonds5

About 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 110154552) has the molecular formula C21H31N7O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID110154552
Molecular FormulaC21H31N7O5
Molecular Weight461.52 g/mol
Exact Mass461.24
IUPAC Name2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESC[C@@]1(O)C[C@H](O)CN(C(=O)CC2(CC(=O)O)CCCC2)C[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C21H31N7O5/c1-20(33)6-12(29)9-27(14(30)7-21(8-15(31)32)4-2-3-5-21)10-13(20)28-11-24-16-17(22)25-19(23)26-18(16)28/h11-13,29,33H,2-10H2,1H3,(H,31,32)(H4,22,23,25,26)/t12-,13+,20+/m0/s1
InChIKeyCIIDMWBREMDKFA-MRRFBWAASA-N
XLogP0.30
TPSA193.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 110154552) is 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid is C[C@@]1(O)C[C@H](O)CN(C(=O)CC2(CC(=O)O)CCCC2)C[C@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is CIIDMWBREMDKFA-MRRFBWAASA-N. The full InChI is InChI=1S/C21H31N7O5/c1-20(33)6-12(29)9-27(14(30)7-21(8-15(31)32)4-2-3-5-21)10-13(20)28-11-24-16-17(22)25-19(23)26-18(16)28/h11-13,29,33H,2-10H2,1H3,(H,31,32)(H4,22,23,25,26)/t12-,13+,20+/m0/s1.
What are the key properties of 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 461.52 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 110154552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).