[(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate

C23H28BrN5O6 — CID 177291693

IUPAC[(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate
SMILES[H]/N=c1\ncn([C@H]2O[C@@H](COC(=O)C34CC5CC(CC(C5)C3)C4)C(O)[C@H]2O)c2[nH]c(Br)c(C(N)=O)c12
InChIInChI=1S/C23H28BrN5O6/c24-17-13(19(26)32)14-18(25)27-8-29(20(14)28-17)21-16(31)15(30)12(35-21)7-34-22(33)23-4-9-1-10(5-23)3-11(2-9)6-23/h8-12,15-16,21,25,28,30-31H,1-7H2,(H2,26,32)/b25-18-/t9?,10?,11?,12-,15?,16+,21-,23?/m0/s1
InChIKeyPGGUXBCHKDIRHI-MNRIGIKKSA-N
MW550.41 g/mol
LogP1.08
Rot. Bonds5

About [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate

[(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate (PubChem CID 177291693) has the molecular formula C23H28BrN5O6 and a molecular weight of 550.41 g/mol. Its IUPAC name is [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate
PubChem CID177291693
Molecular FormulaC23H28BrN5O6
Molecular Weight550.41 g/mol
Exact Mass549.12
IUPAC Name[(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate
SMILES[H]/N=c1\ncn([C@H]2O[C@@H](COC(=O)C34CC5CC(CC(C5)C3)C4)C(O)[C@H]2O)c2[nH]c(Br)c(C(N)=O)c12
InChIInChI=1S/C23H28BrN5O6/c24-17-13(19(26)32)14-18(25)27-8-29(20(14)28-17)21-16(31)15(30)12(35-21)7-34-22(33)23-4-9-1-10(5-23)3-11(2-9)6-23/h8-12,15-16,21,25,28,30-31H,1-7H2,(H2,26,32)/b25-18-/t9?,10?,11?,12-,15?,16+,21-,23?/m0/s1
InChIKeyPGGUXBCHKDIRHI-MNRIGIKKSA-N
XLogP1.08
TPSA176.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate with MolForge

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Related Compounds

6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 137083859
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
CID 90677761
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-imino-2,4-dioxo-1H-pyrimido[4,5-d]pyrimidin-8-yl)oxolan-2-yl]methyl benzoate;methanol
CID 139061124
N-(1-adamantyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
CID 74083987
N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
CID 135912817
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid
CID 175015908
sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135502120
[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate
CID 153301322
[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14076690
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate
CID 175676974
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate (CID 177291693) is [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate is [H]/N=c1\ncn([C@H]2O[C@@H](COC(=O)C34CC5CC(CC(C5)C3)C4)C(O)[C@H]2O)c2[nH]c(Br)c(C(N)=O)c12.
What is the InChIKey of [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate?
The InChIKey is PGGUXBCHKDIRHI-MNRIGIKKSA-N. The full InChI is InChI=1S/C23H28BrN5O6/c24-17-13(19(26)32)14-18(25)27-8-29(20(14)28-17)21-16(31)15(30)12(35-21)7-34-22(33)23-4-9-1-10(5-23)3-11(2-9)6-23/h8-12,15-16,21,25,28,30-31H,1-7H2,(H2,26,32)/b25-18-/t9?,10?,11?,12-,15?,16+,21-,23?/m0/s1.
What are the key properties of [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate?
[(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate has a molecular weight of 550.41 g/mol, XLogP of 1.08, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 177291693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).