propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate

C21H31N5O7S — CID 512692

About propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate

propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate (PubChem CID 512692) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate
• PubChem CID: 512692
• Molecular Formula: C21H31N5O7S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.19
• IUPAC Name: propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate
• SMILES: COCC(=O)NC(CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)OC(C)C
• InChI: InChI=1S/C21H31N5O7S/c1-11(2)32-21(30)13(25-15(27)8-31-3)5-7-34-9-14-16(28)17(29)20(33-14)26-6-4-12-18(22)23-10-24-19(12)26/h4,6,10-11,13-14,16-17,20,28-29H,5,7-9H2,1-3H3,(H,25,27)(H2,22,23,24)/t13?,14-,16-,17-,20-/m1/s1
• InChIKey: QPAOBWJJFWNZRP-UEXBNONGSA-N
• XLogP: -0.16
• TPSA: 171.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate?

The IUPAC name of propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate (CID 512692) is propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate.

What is the SMILES notation for propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate?

The canonical SMILES for propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate is COCC(=O)NC(CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate?

The InChIKey is QPAOBWJJFWNZRP-UEXBNONGSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-11(2)32-21(30)13(25-15(27)8-31-3)5-7-34-9-14-16(28)17(29)20(33-14)26-6-4-12-18(22)23-10-24-19(12)26/h4,6,10-11,13-14,16-17,20,28-29H,5,7-9H2,1-3H3,(H,25,27)(H2,22,23,24)/t13?,14-,16-,17-,20-/m1/s1.

What are the key properties of propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate?

propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate has a molecular weight of 497.57 g/mol, XLogP of -0.16, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate is sourced from PubChem (CID 512692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).