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

C18H27N5O5S — CID 512696

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

propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate (PubChem CID 512696) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
• PubChem CID: 512696
• Molecular Formula: C18H27N5O5S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.17
• IUPAC Name: propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
• SMILES: CC(C)OC(=O)C(N)CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H27N5O5S/c1-9(2)27-18(26)11(19)4-6-29-7-12-13(24)14(25)17(28-12)23-5-3-10-15(20)21-8-22-16(10)23/h3,5,8-9,11-14,17,24-25H,4,6-7,19H2,1-2H3,(H2,20,21,22)/t11?,12-,13-,14-,17-/m1/s1
• InChIKey: CUISBYJUBBRLGB-OJUGKFCDSA-N
• XLogP: 0.03
• TPSA: 158.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate (CID 512696) is propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate.

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

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

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

The InChIKey is CUISBYJUBBRLGB-OJUGKFCDSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-9(2)27-18(26)11(19)4-6-29-7-12-13(24)14(25)17(28-12)23-5-3-10-15(20)21-8-22-16(10)23/h3,5,8-9,11-14,17,24-25H,4,6-7,19H2,1-2H3,(H2,20,21,22)/t11?,12-,13-,14-,17-/m1/s1.

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

propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate has a molecular weight of 425.51 g/mol, XLogP of 0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate is sourced from PubChem (CID 512696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).