4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

C13H16BrN5O5 — CID 126561944

IUPAC4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1nc(N)c2c(C(N)=O)c(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H16BrN5O5/c1-3-17-10(15)6-5(11(16)23)9(14)19(12(6)18-3)13-8(22)7(21)4(2-20)24-13/h4,7-8,13,20-22H,2H2,1H3,(H2,16,23)(H2,15,17,18)/t4-,7-,8-,13-/m1/s1
InChIKeyQLISCRMZWTUNPD-ODDSTHBYSA-N
MW402.21 g/mol
LogP-1.21
Rot. Bonds3

About 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 126561944) has the molecular formula C13H16BrN5O5 and a molecular weight of 402.21 g/mol. Its IUPAC name is 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID126561944
Molecular FormulaC13H16BrN5O5
Molecular Weight402.21 g/mol
Exact Mass401.03
IUPAC Name4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1nc(N)c2c(C(N)=O)c(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H16BrN5O5/c1-3-17-10(15)6-5(11(16)23)9(14)19(12(6)18-3)13-8(22)7(21)4(2-20)24-13/h4,7-8,13,20-22H,2H2,1H3,(H2,16,23)(H2,15,17,18)/t4-,7-,8-,13-/m1/s1
InChIKeyQLISCRMZWTUNPD-ODDSTHBYSA-N
XLogP-1.21
TPSA169.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N,2-trimethylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126585939
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
CID 126564482
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxymethyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578503
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 126578512
4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 57397866
4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578511
4,6-diamino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 176652801
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
CID 135543622
4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126562816

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 126561944) is 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1nc(N)c2c(C(N)=O)c(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is QLISCRMZWTUNPD-ODDSTHBYSA-N. The full InChI is InChI=1S/C13H16BrN5O5/c1-3-17-10(15)6-5(11(16)23)9(14)19(12(6)18-3)13-8(22)7(21)4(2-20)24-13/h4,7-8,13,20-22H,2H2,1H3,(H2,16,23)(H2,15,17,18)/t4-,7-,8-,13-/m1/s1.
What are the key properties of 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 402.21 g/mol, XLogP of -1.21, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 126561944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).