[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C18H21N5O5 — CID 75058910

IUPAC[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESC#CC1(O)C(O)C(CO)OC1n1cc(C(=O)N2CCCC2)c2c(N)ncnc21
InChIInChI=1S/C18H21N5O5/c1-2-18(27)13(25)11(8-24)28-17(18)23-7-10(16(26)22-5-3-4-6-22)12-14(19)20-9-21-15(12)23/h1,7,9,11,13,17,24-25,27H,3-6,8H2,(H2,19,20,21)
InChIKeyYVZAPEOPCQPWRE-UHFFFAOYSA-N
MW387.40 g/mol
LogP-1.14
Rot. Bonds3

About [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 75058910) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID75058910
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESC#CC1(O)C(O)C(CO)OC1n1cc(C(=O)N2CCCC2)c2c(N)ncnc21
InChIInChI=1S/C18H21N5O5/c1-2-18(27)13(25)11(8-24)28-17(18)23-7-10(16(26)22-5-3-4-6-22)12-14(19)20-9-21-15(12)23/h1,7,9,11,13,17,24-25,27H,3-6,8H2,(H2,19,20,21)
InChIKeyYVZAPEOPCQPWRE-UHFFFAOYSA-N
XLogP-1.14
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164603133
(2R,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 24962648
ethyl 4-amino-7-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71178597
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
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
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
(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
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
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
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652

Frequently Asked Questions

What is the IUPAC name of [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 75058910) is [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is C#CC1(O)C(O)C(CO)OC1n1cc(C(=O)N2CCCC2)c2c(N)ncnc21.
What is the InChIKey of [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YVZAPEOPCQPWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-2-18(27)13(25)11(8-24)28-17(18)23-7-10(16(26)22-5-3-4-6-22)12-14(19)20-9-21-15(12)23/h1,7,9,11,13,17,24-25,27H,3-6,8H2,(H2,19,20,21).
What are the key properties of [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 387.40 g/mol, XLogP of -1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 75058910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).