[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate

C23H35N5O4 — CID 170648120

IUPAC[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
SMILESC=C1[C@H](CO)[C@@H](OC(=O)CCCCCCCCCC)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C23H35N5O4/c1-3-4-5-6-7-8-9-10-11-19(30)32-18-12-17(15(2)16(18)13-29)28-14-25-20-21(28)26-23(24)27-22(20)31/h14,16-18,29H,2-13H2,1H3,(H3,24,26,27,31)/t16-,17-,18-/m0/s1
InChIKeyUHQOUWXSLBZZJN-BZSNNMDCSA-N
MW445.56 g/mol
LogP3.25
Rot. Bonds12

About [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate

[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate (PubChem CID 170648120) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
PubChem CID170648120
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
SMILESC=C1[C@H](CO)[C@@H](OC(=O)CCCCCCCCCC)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C23H35N5O4/c1-3-4-5-6-7-8-9-10-11-19(30)32-18-12-17(15(2)16(18)13-29)28-14-25-20-21(28)26-23(24)27-22(20)31/h14,16-18,29H,2-13H2,1H3,(H3,24,26,27,31)/t16-,17-,18-/m0/s1
InChIKeyUHQOUWXSLBZZJN-BZSNNMDCSA-N
XLogP3.25
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate
CID 172874165
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
CID 172874084
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
CID 142319543
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(Z)-octadec-9-enoic acid
CID 175198503
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate
CID 155624171
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate?
The IUPAC name of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate (CID 170648120) is [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate.
What is the SMILES notation for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate?
The canonical SMILES for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate is C=C1[C@H](CO)[C@@H](OC(=O)CCCCCCCCCC)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate?
The InChIKey is UHQOUWXSLBZZJN-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-3-4-5-6-7-8-9-10-11-19(30)32-18-12-17(15(2)16(18)13-29)28-14-25-20-21(28)26-23(24)27-22(20)31/h14,16-18,29H,2-13H2,1H3,(H3,24,26,27,31)/t16-,17-,18-/m0/s1.
What are the key properties of [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate?
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate has a molecular weight of 445.56 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate is sourced from PubChem (CID 170648120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).