2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde

C68H97N15O17 — CID 159428367

About 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde

2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde (PubChem CID 159428367) has the molecular formula C68H97N15O17 and a molecular weight of 1396.61 g/mol. Its IUPAC name is 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde.

Molecular Properties

• Compound Name: 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
• PubChem CID: 159428367
• Molecular Formula: C68H97N15O17
• Molecular Weight: 1396.61 g/mol
• Exact Mass: 1395.72
• IUPAC Name: 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2OC(C)(C)OC2CN1CC#N.CC[C@H]1NCC2OC(C)(C)O[C@H]21.CC[C@H]1NCC2OC(C)(C)O[C@H]21.COc1ncnc2c(C=O)cn(COCc3ccccc3)c12.O=c1[nH]cnc2c(CN3CC(O)[C@@H](O)[C@H]3CO)c[nH]c12.O=c1[nH]cnc2c(N3CC(O)[C@@H](O)[C@H]3CO)c[nH]c12
• InChI: InChI=1S/C16H15N3O3.C12H16N4O4.C11H14N4O4.C11H18N2O2.2C9H17NO2/c1-21-16-15-14(17-10-18-16)13(8-20)7-19(15)11-22-9-12-5-3-2-4-6-12;17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20;16-3-6-10(18)7(17)2-15(6)5-1-12-9-8(5)13-4-14-11(9)19;1-4-8-10-9(7-13(8)6-5-12)14-11(2,3)15-10;2*1-4-6-8-7(5-10-6)11-9(2,3)12-8/h2-8,10H,9,11H2,1H3;1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20);1,4,6-7,10,12,16-18H,2-3H2,(H,13,14,19);8-10H,4,6-7H2,1-3H3;2*6-8,10H,4-5H2,1-3H3/t;7-,8?,11+;6-,7?,10+;8-,9?,10+;2*6-,7?,8+/m.11111/s1
• InChIKey: LQQYWBMRMKHGOE-YSYNSWENSA-N
• XLogP: 1.63
• TPSA: 423.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.61
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?

The IUPAC name of 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde (CID 159428367) is 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde.

What is the SMILES notation for 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?

The canonical SMILES for 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde is CC[C@@H]1[C@@H]2OC(C)(C)OC2CN1CC#N.CC[C@H]1NCC2OC(C)(C)O[C@H]21.CC[C@H]1NCC2OC(C)(C)O[C@H]21.COc1ncnc2c(C=O)cn(COCc3ccccc3)c12.O=c1[nH]cnc2c(CN3CC(O)[C@@H](O)[C@H]3CO)c[nH]c12.O=c1[nH]cnc2c(N3CC(O)[C@@H](O)[C@H]3CO)c[nH]c12.

What is the InChIKey of 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?

The InChIKey is LQQYWBMRMKHGOE-YSYNSWENSA-N. The full InChI is InChI=1S/C16H15N3O3.C12H16N4O4.C11H14N4O4.C11H18N2O2.2C9H17NO2/c1-21-16-15-14(17-10-18-16)13(8-20)7-19(15)11-22-9-12-5-3-2-4-6-12;17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20;16-3-6-10(18)7(17)2-15(6)5-1-12-9-8(5)13-4-14-11(9)19;1-4-8-10-9(7-13(8)6-5-12)14-11(2,3)15-10;2*1-4-6-8-7(5-10-6)11-9(2,3)12-8/h2-8,10H,9,11H2,1H3;1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20);1,4,6-7,10,12,16-18H,2-3H2,(H,13,14,19);8-10H,4,6-7H2,1-3H3;2*6-8,10H,4-5H2,1-3H3/t;7-,8?,11+;6-,7?,10+;8-,9?,10+;2*6-,7?,8+/m.11111/s1.

What are the key properties of 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?

2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde has a molecular weight of 1396.61 g/mol, XLogP of 1.63, 15 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]acetonitrile;bis((3aS,4R)-4-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole);7-[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;7-[[(2R,3S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 159428367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).