3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide

C16H19N5O5 — CID 58759420

IUPAC3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESC[C@@]1(O)C(O)C(CCO)OC1n1cc(C#CC(N)=O)c2c(N)ncnc21
InChIInChI=1S/C16H19N5O5/c1-16(25)12(24)9(4-5-22)26-15(16)21-6-8(2-3-10(17)23)11-13(18)19-7-20-14(11)21/h6-7,9,12,15,22,24-25H,4-5H2,1H3,(H2,17,23)(H2,18,19,20)/t9?,12?,15?,16-/m1/s1
InChIKeyWTWXFHPJMRWBQM-DNAKFAIMSA-N
MW361.36 g/mol
LogP-1.76
Rot. Bonds3

About 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide

3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide (PubChem CID 58759420) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide
PubChem CID58759420
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESC[C@@]1(O)C(O)C(CCO)OC1n1cc(C#CC(N)=O)c2c(N)ncnc21
InChIInChI=1S/C16H19N5O5/c1-16(25)12(24)9(4-5-22)26-15(16)21-6-8(2-3-10(17)23)11-13(18)19-7-20-14(11)21/h6-7,9,12,15,22,24-25H,4-5H2,1H3,(H2,17,23)(H2,18,19,20)/t9?,12?,15?,16-/m1/s1
InChIKeyWTWXFHPJMRWBQM-DNAKFAIMSA-N
XLogP-1.76
TPSA169.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2R,3R,4R,5R)-2-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 15956205
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate
CID 58841887
(3S,4R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162168079
(3R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58759382
[(2R,3R,4R,5R)-5-[4-amino-5-(3-hydrazinyl-3-oxoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 11214589
4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
3-[7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
CID 11588623
3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
CID 21040844
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The IUPAC name of 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide (CID 58759420) is 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide.
What is the SMILES notation for 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The canonical SMILES for 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide is C[C@@]1(O)C(O)C(CCO)OC1n1cc(C#CC(N)=O)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The InChIKey is WTWXFHPJMRWBQM-DNAKFAIMSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-16(25)12(24)9(4-5-22)26-15(16)21-6-8(2-3-10(17)23)11-13(18)19-7-20-14(11)21/h6-7,9,12,15,22,24-25H,4-5H2,1H3,(H2,17,23)(H2,18,19,20)/t9?,12?,15?,16-/m1/s1.
What are the key properties of 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide has a molecular weight of 361.36 g/mol, XLogP of -1.76, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide is sourced from PubChem (CID 58759420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).