(4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

C19H19N5O3 — CID 56947701

IUPAC(4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C19H19N5O3/c1-24-17(25)19(23-18(24)20)13-6-11(12-7-21-10-22-8-12)2-3-15(13)27-16-4-5-26-9-14(16)19/h2-3,6-8,10,14,16H,4-5,9H2,1H3,(H2,20,23)/t14-,16-,19-/m0/s1
InChIKeyRJSNCSMBORZTJH-QOKNQOGYSA-N
MW365.39 g/mol
LogP0.92
Rot. Bonds1

About (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

(4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56947701) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56947701
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name(4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C19H19N5O3/c1-24-17(25)19(23-18(24)20)13-6-11(12-7-21-10-22-8-12)2-3-15(13)27-16-4-5-26-9-14(16)19/h2-3,6-8,10,14,16H,4-5,9H2,1H3,(H2,20,23)/t14-,16-,19-/m0/s1
InChIKeyRJSNCSMBORZTJH-QOKNQOGYSA-N
XLogP0.92
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56947701) is (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is RJSNCSMBORZTJH-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-24-17(25)19(23-18(24)20)13-6-11(12-7-21-10-22-8-12)2-3-15(13)27-16-4-5-26-9-14(16)19/h2-3,6-8,10,14,16H,4-5,9H2,1H3,(H2,20,23)/t14-,16-,19-/m0/s1.
What are the key properties of (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 365.39 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-2'-amino-3'-methyl-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56947701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).