2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C14H18FN5O4 — CID 145393110

IUPAC2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC#C[C@@](N)(C(O)C(CO)OC)n1cc(F)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H18FN5O4/c1-3-4-14(17,10(22)8(6-21)24-2)20-5-7(15)9-11(20)18-13(16)19-12(9)23/h5,8,10,21-22H,6,17H2,1-2H3,(H3,16,18,19,23)/t8?,10?,14-/m0/s1
InChIKeyYAFZNLQECREZTI-KJSXGGJUSA-N
MW339.33 g/mol
LogP-1.55
Rot. Bonds5

About 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 145393110) has the molecular formula C14H18FN5O4 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID145393110
Molecular FormulaC14H18FN5O4
Molecular Weight339.33 g/mol
Exact Mass339.13
IUPAC Name2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC#C[C@@](N)(C(O)C(CO)OC)n1cc(F)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H18FN5O4/c1-3-4-14(17,10(22)8(6-21)24-2)20-5-7(15)9-11(20)18-13(16)19-12(9)23/h5,8,10,21-22H,6,17H2,1-2H3,(H3,16,18,19,23)/t8?,10?,14-/m0/s1
InChIKeyYAFZNLQECREZTI-KJSXGGJUSA-N
XLogP-1.55
TPSA152.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one
CID 145393240
2-amino-5-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 163830235
2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol
CID 142296979
2-amino-7-[(1S,2R,3R)-1-fluoro-2,4-dihydroxy-3-methoxybutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137213650
2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 153188864
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
5-fluoro-1-[(1R,2R,3R)-1,2,4-trihydroxy-3-methoxybutyl]pyrimidine-2,4-dione
CID 156523096
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-5-fluoro-7-[5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanol
CID 164882319
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135538654
2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135538714

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 145393110) is 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC#C[C@@](N)(C(O)C(CO)OC)n1cc(F)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YAFZNLQECREZTI-KJSXGGJUSA-N. The full InChI is InChI=1S/C14H18FN5O4/c1-3-4-14(17,10(22)8(6-21)24-2)20-5-7(15)9-11(20)18-13(16)19-12(9)23/h5,8,10,21-22H,6,17H2,1-2H3,(H3,16,18,19,23)/t8?,10?,14-/m0/s1.
What are the key properties of 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 339.33 g/mol, XLogP of -1.55, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145393110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).