6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C12H14BrN5O5 — CID 137083859

IUPAC6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES[H]/N=c1\ncn(C2OC(CO)C(O)C2O)c2[nH]c(Br)c(C(N)=O)c12
InChIInChI=1S/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-18(11(5)17-8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,14,17,19-21H,1H2,(H2,15,22)/b14-9-
InChIKeyWJMOTYFQFPQHDK-ZROIWOOFSA-N
MW388.18 g/mol
LogP-1.68
Rot. Bonds3

About 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137083859) has the molecular formula C12H14BrN5O5 and a molecular weight of 388.18 g/mol. Its IUPAC name is 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID137083859
Molecular FormulaC12H14BrN5O5
Molecular Weight388.18 g/mol
Exact Mass387.02
IUPAC Name6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES[H]/N=c1\ncn(C2OC(CO)C(O)C2O)c2[nH]c(Br)c(C(N)=O)c12
InChIInChI=1S/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-18(11(5)17-8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,14,17,19-21H,1H2,(H2,15,22)/b14-9-
InChIKeyWJMOTYFQFPQHDK-ZROIWOOFSA-N
XLogP-1.68
TPSA170.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.18
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
3-[(2S,3S,4S,5S)-5-(6-bromo-5-carbamoyl-4-imino-7H-pyrrolo[2,3-d]pyrimidin-1-yl)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxyoxolan-3-yl]-2,2-dimethylpropanoic acid
CID 175961781
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 171699514
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-imino-7H-purin-1-yl)oxolane-3,4-diol
CID 135506513
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-purine-2,6-dione
CID 5319815
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 88932461
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 87527740
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CID 22508218

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 137083859) is 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is [H]/N=c1\ncn(C2OC(CO)C(O)C2O)c2[nH]c(Br)c(C(N)=O)c12.
What is the InChIKey of 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WJMOTYFQFPQHDK-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-18(11(5)17-8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,14,17,19-21H,1H2,(H2,15,22)/b14-9-.
What are the key properties of 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 388.18 g/mol, XLogP of -1.68, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137083859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).