7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C31H43N6O8P — CID 126719065

About 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126719065) has the molecular formula C31H43N6O8P and a molecular weight of 658.69 g/mol. Its IUPAC name is 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 126719065
• Molecular Formula: C31H43N6O8P
• Molecular Weight: 658.69 g/mol
• Exact Mass: 658.29
• IUPAC Name: 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: C=N[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO[P@@](=O)(N[C@@H](C)C2OC2OCC(CC)CC)Oc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C31H43N6O8P/c1-7-20(8-2)16-39-29-25(41-29)19(3)36-46(38,45-21-12-10-9-11-13-21)40-17-23-26-27(44-30(4,5)43-26)31(33-6,42-23)24-15-14-22-28(32)34-18-35-37(22)24/h9-15,18-20,23,25-27,29H,6-8,16-17H2,1-5H3,(H,36,38)(H2,32,34,35)/t19-,23+,25?,26+,27+,29?,31-,46-/m0/s1
• InChIKey: CQUQFVWLJFFWJU-ALWKZHTLSA-N
• XLogP: 4.44
• TPSA: 165.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126719065) is 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C=N[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO[P@@](=O)(N[C@@H](C)C2OC2OCC(CC)CC)Oc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is CQUQFVWLJFFWJU-ALWKZHTLSA-N. The full InChI is InChI=1S/C31H43N6O8P/c1-7-20(8-2)16-39-29-25(41-29)19(3)36-46(38,45-21-12-10-9-11-13-21)40-17-23-26-27(44-30(4,5)43-26)31(33-6,42-23)24-15-14-22-28(32)34-18-35-37(22)24/h9-15,18-20,23,25-27,29H,6-8,16-17H2,1-5H3,(H,36,38)(H2,32,34,35)/t19-,23+,25?,26+,27+,29?,31-,46-/m0/s1.

What are the key properties of 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 658.69 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126719065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).