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

C22H30BrN5O7 — CID 175961781

IUPAC3-[(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
SMILES[H]/N=c1\ncn([C@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](CC(C)(C)C(=O)O)[C@@H]2O)c2[nH]c(Br)c(C(N)=O)c12
InChIInChI=1S/C22H30BrN5O7/c1-21(2,3)20(33)34-7-10-9(6-22(4,5)19(31)32)13(29)18(35-10)28-8-26-15(24)12-11(16(25)30)14(23)27-17(12)28/h8-10,13,18,24,27,29H,6-7H2,1-5H3,(H2,25,30)(H,31,32)/b24-15-/t9-,10-,13+,18+/m1/s1
InChIKeyMAZLHHJQPKRVNR-UBUQWWOCSA-N
MW556.41 g/mol
LogP1.67
Rot. Bonds7

About 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

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 (PubChem CID 175961781) has the molecular formula C22H30BrN5O7 and a molecular weight of 556.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID175961781
Molecular FormulaC22H30BrN5O7
Molecular Weight556.41 g/mol
Exact Mass555.13
IUPAC Name3-[(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
SMILES[H]/N=c1\ncn([C@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](CC(C)(C)C(=O)O)[C@@H]2O)c2[nH]c(Br)c(C(N)=O)c12
InChIInChI=1S/C22H30BrN5O7/c1-21(2,3)20(33)34-7-10-9(6-22(4,5)19(31)32)13(29)18(35-10)28-8-26-15(24)12-11(16(25)30)14(23)27-17(12)28/h8-10,13,18,24,27,29H,6-7H2,1-5H3,(H2,25,30)(H,31,32)/b24-15-/t9-,10-,13+,18+/m1/s1
InChIKeyMAZLHHJQPKRVNR-UBUQWWOCSA-N
XLogP1.67
TPSA193.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 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
[(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
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
[(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
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 545912
[(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 2,2-dimethylpropanoate
CID 90677759
[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 91474944
[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 59895802
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2R,3S,4S)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 67872916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1\ncn([C@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](CC(C)(C)C(=O)O)[C@@H]2O)c2[nH]c(Br)c(C(N)=O)c12.
What is the InChIKey of 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?
The InChIKey is MAZLHHJQPKRVNR-UBUQWWOCSA-N. The full InChI is InChI=1S/C22H30BrN5O7/c1-21(2,3)20(33)34-7-10-9(6-22(4,5)19(31)32)13(29)18(35-10)28-8-26-15(24)12-11(16(25)30)14(23)27-17(12)28/h8-10,13,18,24,27,29H,6-7H2,1-5H3,(H2,25,30)(H,31,32)/b24-15-/t9-,10-,13+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 556.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175961781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).