N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide

C21H21N3O5 — CID 122178224

IUPACN-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide
SMILESCc1cn([C@H]2C[C@H](NC(=O)c3cccc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N3O5/c1-12-10-24(21(28)23-19(12)26)18-9-16(17(11-25)29-18)22-20(27)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,10,16-18,25H,9,11H2,1H3,(H,22,27)(H,23,26,28)/t16-,17+,18+/m0/s1
InChIKeyYDNKMXQEKQXYHX-RCCFBDPRSA-N
MW395.42 g/mol
LogP1.08
Rot. Bonds4

About N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide

N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide (PubChem CID 122178224) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide
PubChem CID122178224
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide
SMILESCc1cn([C@H]2C[C@H](NC(=O)c3cccc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N3O5/c1-12-10-24(21(28)23-19(12)26)18-9-16(17(11-25)29-18)22-20(27)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,10,16-18,25H,9,11H2,1H3,(H,22,27)(H,23,26,28)/t16-,17+,18+/m0/s1
InChIKeyYDNKMXQEKQXYHX-RCCFBDPRSA-N
XLogP1.08
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide (CID 122178224) is N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide is Cc1cn([C@H]2C[C@H](NC(=O)c3cccc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide?
The InChIKey is YDNKMXQEKQXYHX-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-10-24(21(28)23-19(12)26)18-9-16(17(11-25)29-18)22-20(27)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,10,16-18,25H,9,11H2,1H3,(H,22,27)(H,23,26,28)/t16-,17+,18+/m0/s1.
What are the key properties of N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide?
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 122178224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).