naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C21H21N3O7 — CID 59603145

IUPACnaphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)OCc1cccc2ccccc12
InChIInChI=1S/C21H21N3O7/c25-10-15-17(26)18(27)19(31-15)24-9-8-16(22-20(24)28)23-21(29)30-11-13-6-3-5-12-4-1-2-7-14(12)13/h1-9,15,17-19,25-27H,10-11H2,(H,22,23,28,29)
InChIKeyDHAHOOORPOGIRR-UHFFFAOYSA-N
MW427.41 g/mol
LogP0.76
Rot. Bonds5

About naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 59603145) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID59603145
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Namenaphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)OCc1cccc2ccccc12
InChIInChI=1S/C21H21N3O7/c25-10-15-17(26)18(27)19(31-15)24-9-8-16(22-20(24)28)23-21(29)30-11-13-6-3-5-12-4-1-2-7-14(12)13/h1-9,15,17-19,25-27H,10-11H2,(H,22,23,28,29)
InChIKeyDHAHOOORPOGIRR-UHFFFAOYSA-N
XLogP0.76
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-hydroxybenzamide
CID 53389701
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
2-deuterio-N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 141376225
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 91452016
4-anilino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58192982
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
ethyl 4-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 91476096

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 59603145) is naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is O=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)OCc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is DHAHOOORPOGIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c25-10-15-17(26)18(27)19(31-15)24-9-8-16(22-20(24)28)23-21(29)30-11-13-6-3-5-12-4-1-2-7-14(12)13/h1-9,15,17-19,25-27H,10-11H2,(H,22,23,28,29).
What are the key properties of naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 427.41 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 59603145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).