4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium

C35H49FN9O15S+ — CID 71594769

IUPAC4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium
SMILESCC1=CN(C2CC(F)C(CO)O2)C(=O)CC1=O.CC1=CN(C2CC(N=[N+]=N)C(CO)O2)C(=O)CC1=O.NC(CCC(=O)O)C(=O)O.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C11H14FNO4.C11H15N4O4.C8H11N3O3S.C5H9NO4/c1-6-4-13(10(16)3-8(6)15)11-2-7(12)9(5-14)17-11;1-6-4-15(10(18)3-8(6)17)11-2-7(13-14-12)9(5-16)19-11;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;6-3(5(9)10)1-2-4(7)8/h4,7,9,11,14H,2-3,5H2,1H3;4,7,9,11-12,16H,2-3,5H2,1H3;1-2,6-7,12H,3-4H2,(H2,9,10,13);3H,1-2,6H2,(H,7,8)(H,9,10)/q;+1;;/t;;6-,7+;/m..0./s1
InChIKeyVZEHFOYHRRSGIT-XFRGUUFFSA-N
MW886.89 g/mol
LogP-1.48
Rot. Bonds11

About 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium (PubChem CID 71594769) has the molecular formula C35H49FN9O15S+ and a molecular weight of 886.89 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium
PubChem CID71594769
Molecular FormulaC35H49FN9O15S+
Molecular Weight886.89 g/mol
Exact Mass886.30
IUPAC Name4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium
SMILESCC1=CN(C2CC(F)C(CO)O2)C(=O)CC1=O.CC1=CN(C2CC(N=[N+]=N)C(CO)O2)C(=O)CC1=O.NC(CCC(=O)O)C(=O)O.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C11H14FNO4.C11H15N4O4.C8H11N3O3S.C5H9NO4/c1-6-4-13(10(16)3-8(6)15)11-2-7(12)9(5-14)17-11;1-6-4-15(10(18)3-8(6)17)11-2-7(13-14-12)9(5-16)19-11;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;6-3(5(9)10)1-2-4(7)8/h4,7,9,11,14H,2-3,5H2,1H3;4,7,9,11-12,16H,2-3,5H2,1H3;1-2,6-7,12H,3-4H2,(H2,9,10,13);3H,1-2,6H2,(H,7,8)(H,9,10)/q;+1;;/t;;6-,7+;/m..0./s1
InChIKeyVZEHFOYHRRSGIT-XFRGUUFFSA-N
XLogP-1.48
TPSA374.98 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.89
LogP ≤ 5-1.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium?
The IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium (CID 71594769) is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium.
What is the SMILES notation for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium?
The canonical SMILES for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium is CC1=CN(C2CC(F)C(CO)O2)C(=O)CC1=O.CC1=CN(C2CC(N=[N+]=N)C(CO)O2)C(=O)CC1=O.NC(CCC(=O)O)C(=O)O.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium?
The InChIKey is VZEHFOYHRRSGIT-XFRGUUFFSA-N. The full InChI is InChI=1S/C11H14FNO4.C11H15N4O4.C8H11N3O3S.C5H9NO4/c1-6-4-13(10(16)3-8(6)15)11-2-7(12)9(5-14)17-11;1-6-4-15(10(18)3-8(6)17)11-2-7(13-14-12)9(5-16)19-11;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;6-3(5(9)10)1-2-4(7)8/h4,7,9,11,14H,2-3,5H2,1H3;4,7,9,11-12,16H,2-3,5H2,1H3;1-2,6-7,12H,3-4H2,(H2,9,10,13);3H,1-2,6H2,(H,7,8)(H,9,10)/q;+1;;/t;;6-,7+;/m..0./s1.
What are the key properties of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium?
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium has a molecular weight of 886.89 g/mol, XLogP of -1.48, 11 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;2-aminopentanedioic acid;1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyridine-2,4-dione;[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]imino-iminoazanium is sourced from PubChem (CID 71594769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).