4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid

C25H32N10O12S — CID 147134848

IUPAC4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
SMILESCc1nc(N)c2c(C(=NO)NO[C@@H]3C(CO)O[C@@H](n4cc(S(=O)(=O)O)c5c(N)nc(C)nc54)[C@@H]3O)cn([C@@H]3OC(CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H32N10O12S/c1-7-28-19(26)13-9(3-34(22(13)30-7)24-16(39)15(38)10(5-36)45-24)21(32-41)33-47-18-11(6-37)46-25(17(18)40)35-4-12(48(42,43)44)14-20(27)29-8(2)31-23(14)35/h3-4,10-11,15-18,24-25,36-41H,5-6H2,1-2H3,(H,32,33)(H2,26,28,30)(H2,27,29,31)(H,42,43,44)/t10?,11?,15-,16-,17-,18-,24-,25-/m1/s1
InChIKeyBQYOXYMMHPROEN-MISHLMRPSA-N
MW696.66 g/mol
LogP-3.21
Rot. Bonds8

About 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid

4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid (PubChem CID 147134848) has the molecular formula C25H32N10O12S and a molecular weight of 696.66 g/mol. Its IUPAC name is 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid.

Molecular Properties

Compound Name4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
PubChem CID147134848
Molecular FormulaC25H32N10O12S
Molecular Weight696.66 g/mol
Exact Mass696.19
IUPAC Name4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
SMILESCc1nc(N)c2c(C(=NO)NO[C@@H]3C(CO)O[C@@H](n4cc(S(=O)(=O)O)c5c(N)nc(C)nc54)[C@@H]3O)cn([C@@H]3OC(CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H32N10O12S/c1-7-28-19(26)13-9(3-34(22(13)30-7)24-16(39)15(38)10(5-36)45-24)21(32-41)33-47-18-11(6-37)46-25(17(18)40)35-4-12(48(42,43)44)14-20(27)29-8(2)31-23(14)35/h3-4,10-11,15-18,24-25,36-41H,5-6H2,1-2H3,(H,32,33)(H2,26,28,30)(H2,27,29,31)(H,42,43,44)/t10?,11?,15-,16-,17-,18-,24-,25-/m1/s1
InChIKeyBQYOXYMMHPROEN-MISHLMRPSA-N
XLogP-3.21
TPSA341.29 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.66
LogP ≤ 5-3.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid with MolForge

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Related Compounds

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
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
(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
[(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
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
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-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]triazine-5-carboximidamide
CID 135497044
4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126562816
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 175677675
(2R,3R,4S,5R)-2-(2,4-diamino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11537020
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
(2R,3R,4S,5R)-2-(2,4-diamino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11616473

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid?
The IUPAC name of 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid (CID 147134848) is 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid.
What is the SMILES notation for 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid?
The canonical SMILES for 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid is Cc1nc(N)c2c(C(=NO)NO[C@@H]3C(CO)O[C@@H](n4cc(S(=O)(=O)O)c5c(N)nc(C)nc54)[C@@H]3O)cn([C@@H]3OC(CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid?
The InChIKey is BQYOXYMMHPROEN-MISHLMRPSA-N. The full InChI is InChI=1S/C25H32N10O12S/c1-7-28-19(26)13-9(3-34(22(13)30-7)24-16(39)15(38)10(5-36)45-24)21(32-41)33-47-18-11(6-37)46-25(17(18)40)35-4-12(48(42,43)44)14-20(27)29-8(2)31-23(14)35/h3-4,10-11,15-18,24-25,36-41H,5-6H2,1-2H3,(H,32,33)(H2,26,28,30)(H2,27,29,31)(H,42,43,44)/t10?,11?,15-,16-,17-,18-,24-,25-/m1/s1.
What are the key properties of 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid?
4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid has a molecular weight of 696.66 g/mol, XLogP of -3.21, 8 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid is sourced from PubChem (CID 147134848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).