(5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

C21H23N4O4+ — CID 7642031

IUPAC(5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESNc1c2c(nc[n+]1CCN1CCOCC1)Oc1cc(O)ccc1[C@@H]2c1ccco1
InChIInChI=1S/C21H22N4O4/c22-20-19-18(16-2-1-9-28-16)15-4-3-14(26)12-17(15)29-21(19)23-13-25(20)6-5-24-7-10-27-11-8-24/h1-4,9,12-13,18,22,26H,5-8,10-11H2/p+1/t18-/m1/s1
InChIKeyVFYOGXCOZKNEPM-GOSISDBHSA-O
MW395.44 g/mol
LogP1.87
Rot. Bonds4

About (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

(5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (PubChem CID 7642031) has the molecular formula C21H23N4O4+ and a molecular weight of 395.44 g/mol. Its IUPAC name is (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.

Molecular Properties

Compound Name(5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
PubChem CID7642031
Molecular FormulaC21H23N4O4+
Molecular Weight395.44 g/mol
Exact Mass395.17
IUPAC Name(5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESNc1c2c(nc[n+]1CCN1CCOCC1)Oc1cc(O)ccc1[C@@H]2c1ccco1
InChIInChI=1S/C21H22N4O4/c22-20-19-18(16-2-1-9-28-16)15-4-3-14(26)12-17(15)29-21(19)23-13-25(20)6-5-24-7-10-27-11-8-24/h1-4,9,12-13,18,22,26H,5-8,10-11H2/p+1/t18-/m1/s1
InChIKeyVFYOGXCOZKNEPM-GOSISDBHSA-O
XLogP1.87
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The IUPAC name of (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (CID 7642031) is (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.
What is the SMILES notation for (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The canonical SMILES for (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is Nc1c2c(nc[n+]1CCN1CCOCC1)Oc1cc(O)ccc1[C@@H]2c1ccco1.
What is the InChIKey of (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The InChIKey is VFYOGXCOZKNEPM-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22N4O4/c22-20-19-18(16-2-1-9-28-16)15-4-3-14(26)12-17(15)29-21(19)23-13-25(20)6-5-24-7-10-27-11-8-24/h1-4,9,12-13,18,22,26H,5-8,10-11H2/p+1/t18-/m1/s1.
What are the key properties of (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
(5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol has a molecular weight of 395.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is sourced from PubChem (CID 7642031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).