[(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea

C12H16N4O7 — CID 58668976

IUPAC[(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea
SMILESNC(=O)N[C@H]1[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)C(O)[C@@H]2OC[C@H]1O
InChIInChI=1S/C12H16N4O7/c13-11(20)15-5-4(17)2-22-9-6(18)7(23-8(5)9)3-1-14-12(21)16-10(3)19/h1,4-9,17-18H,2H2,(H3,13,15,20)(H2,14,16,19,21)/t4-,5-,6?,7+,8-,9+/m1/s1
InChIKeyFWJRIMYJDLDJDR-HTVFIZGQSA-N
MW328.28 g/mol
LogP-3.34
Rot. Bonds2

About [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea

[(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea (PubChem CID 58668976) has the molecular formula C12H16N4O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea.

Molecular Properties

Compound Name[(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea
PubChem CID58668976
Molecular FormulaC12H16N4O7
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Name[(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea
SMILESNC(=O)N[C@H]1[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)C(O)[C@@H]2OC[C@H]1O
InChIInChI=1S/C12H16N4O7/c13-11(20)15-5-4(17)2-22-9-6(18)7(23-8(5)9)3-1-14-12(21)16-10(3)19/h1,4-9,17-18H,2H2,(H3,13,15,20)(H2,14,16,19,21)/t4-,5-,6?,7+,8-,9+/m1/s1
InChIKeyFWJRIMYJDLDJDR-HTVFIZGQSA-N
XLogP-3.34
TPSA179.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 5-3.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea?
The IUPAC name of [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea (CID 58668976) is [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea.
What is the SMILES notation for [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea?
The canonical SMILES for [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea is NC(=O)N[C@H]1[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)C(O)[C@@H]2OC[C@H]1O.
What is the InChIKey of [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea?
The InChIKey is FWJRIMYJDLDJDR-HTVFIZGQSA-N. The full InChI is InChI=1S/C12H16N4O7/c13-11(20)15-5-4(17)2-22-9-6(18)7(23-8(5)9)3-1-14-12(21)16-10(3)19/h1,4-9,17-18H,2H2,(H3,13,15,20)(H2,14,16,19,21)/t4-,5-,6?,7+,8-,9+/m1/s1.
What are the key properties of [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea?
[(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea has a molecular weight of 328.28 g/mol, XLogP of -3.34, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6S,7R,7aR)-2-(2,4-dioxo-1H-pyrimidin-5-yl)-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]urea is sourced from PubChem (CID 58668976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).