trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate

C26H24FN5O5 — CID 142841378

IUPACtrans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1Cn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC=O)cc3)nc21
InChIInChI=1S/C26H24FN5O5/c1-37-25(35)19-11-17(19)13-31-23-22(24(34)32(26(31)36)12-16-4-2-3-5-20(16)27)29-21(30-23)10-15-6-8-18(9-7-15)28-14-33/h2-9,14,17,19H,10-13H2,1H3,(H,28,33)(H,29,30)/t17-,19-/m1/s1
InChIKeyBCICLPIDNKYSLB-IEBWSBKVSA-N
MW505.51 g/mol
LogP2.04
Rot. Bonds9

About trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 142841378) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
PubChem CID142841378
Molecular FormulaC26H24FN5O5
Molecular Weight505.51 g/mol
Exact Mass505.18
IUPAC Nametrans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1Cn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC=O)cc3)nc21
InChIInChI=1S/C26H24FN5O5/c1-37-25(35)19-11-17(19)13-31-23-22(24(34)32(26(31)36)12-16-4-2-3-5-20(16)27)29-21(30-23)10-15-6-8-18(9-7-15)28-14-33/h2-9,14,17,19H,10-13H2,1H3,(H,28,33)(H,29,30)/t17-,19-/m1/s1
InChIKeyBCICLPIDNKYSLB-IEBWSBKVSA-N
XLogP2.04
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate (CID 142841378) is trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@@H]1Cn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC=O)cc3)nc21.
What is the InChIKey of trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is BCICLPIDNKYSLB-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-37-25(35)19-11-17(19)13-31-23-22(24(34)32(26(31)36)12-16-4-2-3-5-20(16)27)29-21(30-23)10-15-6-8-18(9-7-15)28-14-33/h2-9,14,17,19H,10-13H2,1H3,(H,28,33)(H,29,30)/t17-,19-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 505.51 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142841378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).