(7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one

C40H44F6N10O6 — CID 159412214

About (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one (PubChem CID 159412214) has the molecular formula C40H44F6N10O6 and a molecular weight of 874.84 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 159412214
• Molecular Formula: C40H44F6N10O6
• Molecular Weight: 874.84 g/mol
• Exact Mass: 874.33
• IUPAC Name: (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(N[C@@H]2CO[C@@H](COc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(N[C@H]2CO[C@H](COc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
• InChI: InChI=1S/2C20H22F3N5O3/c2*1-9-17-18(28(3)10(2)19(29)26-17)27-20(24-9)25-11-4-13(30-7-11)8-31-12-5-14(21)16(23)15(22)6-12/h2*5-6,10-11,13H,4,7-8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11+,13-;10-,11-,13+/m00/s1
• InChIKey: LOSFUVKCMLDHQE-MKPFTGBOSA-N
• XLogP: 5.26
• TPSA: 177.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.84
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?

The IUPAC name of (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one (CID 159412214) is (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one.

What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?

The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one is Cc1nc(N[C@@H]2CO[C@@H](COc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(N[C@H]2CO[C@H](COc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.

What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?

The InChIKey is LOSFUVKCMLDHQE-MKPFTGBOSA-N. The full InChI is InChI=1S/2C20H22F3N5O3/c2*1-9-17-18(28(3)10(2)19(29)26-17)27-20(24-9)25-11-4-13(30-7-11)8-31-12-5-14(21)16(23)15(22)6-12/h2*5-6,10-11,13H,4,7-8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11+,13-;10-,11-,13+/m00/s1.

What are the key properties of (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?

(7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 874.84 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 159412214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).