1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea

C16H19N5O5 — CID 71450054

IUPAC1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccnc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N5O5/c1-9-8-21(16(25)20-14(9)23)13-5-11(22)12(26-13)7-18-15(24)19-10-3-2-4-17-6-10/h2-4,6,8,11-13,22H,5,7H2,1H3,(H2,18,19,24)(H,20,23,25)/t11-,12+,13-/m0/s1
InChIKeyIXTGHGIMNVSPCM-XQQFMLRXSA-N
MW361.36 g/mol
LogP-0.29
Rot. Bonds4

About 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea (PubChem CID 71450054) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea
PubChem CID71450054
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccnc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19N5O5/c1-9-8-21(16(25)20-14(9)23)13-5-11(22)12(26-13)7-18-15(24)19-10-3-2-4-17-6-10/h2-4,6,8,11-13,22H,5,7H2,1H3,(H2,18,19,24)(H,20,23,25)/t11-,12+,13-/m0/s1
InChIKeyIXTGHGIMNVSPCM-XQQFMLRXSA-N
XLogP-0.29
TPSA138.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea (CID 71450054) is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3cccnc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea?
The InChIKey is IXTGHGIMNVSPCM-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-9-8-21(16(25)20-14(9)23)13-5-11(22)12(26-13)7-18-15(24)19-10-3-2-4-17-6-10/h2-4,6,8,11-13,22H,5,7H2,1H3,(H2,18,19,24)(H,20,23,25)/t11-,12+,13-/m0/s1.
What are the key properties of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea?
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea has a molecular weight of 361.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 71450054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).