3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide

C13H20N4O6 — CID 175076144

IUPAC3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide
SMILESNCCC(=O)NC=C1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C13H20N4O6/c14-2-1-10(20)15-4-7-5-17(13(22)16-12(7)21)11-3-8(19)9(6-18)23-11/h4,8-9,11,18-19H,1-3,5-6,14H2,(H,15,20)(H,16,21,22)/t8-,9+,11+/m0/s1
InChIKeyDVRYFACHHAIVAQ-IQJOONFLSA-N
MW328.33 g/mol
LogP-2.64
Rot. Bonds5

About 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide

3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide (PubChem CID 175076144) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide
PubChem CID175076144
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide
SMILESNCCC(=O)NC=C1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C13H20N4O6/c14-2-1-10(20)15-4-7-5-17(13(22)16-12(7)21)11-3-8(19)9(6-18)23-11/h4,8-9,11,18-19H,1-3,5-6,14H2,(H,15,20)(H,16,21,22)/t8-,9+,11+/m0/s1
InChIKeyDVRYFACHHAIVAQ-IQJOONFLSA-N
XLogP-2.64
TPSA154.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4,5,8-tetrahydropyrimido[4,5-c]pyridazin-7-one
CID 70213696
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dioxoimidazolidine-4-carboxylic acid
CID 102311303
(2R,5R)-5-(6-amino-2-methylidene-1,4-dihydro-1,3,5-triazin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90295339
(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione
CID 101137511
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4-dione
CID 67113799
[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18608218
diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate
CID 100986214

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide?
The IUPAC name of 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide (CID 175076144) is 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide is NCCC(=O)NC=C1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.
What is the InChIKey of 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide?
The InChIKey is DVRYFACHHAIVAQ-IQJOONFLSA-N. The full InChI is InChI=1S/C13H20N4O6/c14-2-1-10(20)15-4-7-5-17(13(22)16-12(7)21)11-3-8(19)9(6-18)23-11/h4,8-9,11,18-19H,1-3,5-6,14H2,(H,15,20)(H,16,21,22)/t8-,9+,11+/m0/s1.
What are the key properties of 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide?
3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide has a molecular weight of 328.33 g/mol, XLogP of -2.64, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide is sourced from PubChem (CID 175076144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).