4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C13H16N4O6 — CID 58645414

IUPAC4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC[C@]1(O)C(n2cc(C(=O)O)c3c(N)ncnc32)OC(CO)[C@H]1O
InChIInChI=1S/C13H16N4O6/c1-13(22)8(19)6(3-18)23-12(13)17-2-5(11(20)21)7-9(14)15-4-16-10(7)17/h2,4,6,8,12,18-19,22H,3H2,1H3,(H,20,21)(H2,14,15,16)/t6?,8-,12?,13-/m1/s1
InChIKeyKFTHWKFWOTUZDL-XEVVYWPDSA-N
MW324.29 g/mol
LogP-1.29
Rot. Bonds3

About 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 58645414) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID58645414
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC[C@]1(O)C(n2cc(C(=O)O)c3c(N)ncnc32)OC(CO)[C@H]1O
InChIInChI=1S/C13H16N4O6/c1-13(22)8(19)6(3-18)23-12(13)17-2-5(11(20)21)7-9(14)15-4-16-10(7)17/h2,4,6,8,12,18-19,22H,3H2,1H3,(H,20,21)(H2,14,15,16)/t6?,8-,12?,13-/m1/s1
InChIKeyKFTHWKFWOTUZDL-XEVVYWPDSA-N
XLogP-1.29
TPSA163.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-amino-7-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71178597
4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 159093789
ethyl 3-[4-amino-7-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxopropanoate
CID 91189542
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
N-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]formamide
CID 88577211
(2R,3R,4R,5R)-2-(4-amino-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46185996
3-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylprop-2-ynamide
CID 11268853
(3R)-2-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162302728
7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 46877255

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 58645414) is 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is C[C@]1(O)C(n2cc(C(=O)O)c3c(N)ncnc32)OC(CO)[C@H]1O.
What is the InChIKey of 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is KFTHWKFWOTUZDL-XEVVYWPDSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-13(22)8(19)6(3-18)23-12(13)17-2-5(11(20)21)7-9(14)15-4-16-10(7)17/h2,4,6,8,12,18-19,22H,3H2,1H3,(H,20,21)(H2,14,15,16)/t6?,8-,12?,13-/m1/s1.
What are the key properties of 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of -1.29, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58645414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).