(2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol

C25H38N10OS — CID 137412807

About (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol

(2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol (PubChem CID 137412807) has the molecular formula C25H38N10OS and a molecular weight of 526.72 g/mol. Its IUPAC name is (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol
• PubChem CID: 137412807
• Molecular Formula: C25H38N10OS
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.30
• IUPAC Name: (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol
• SMILES: CCCCCCCCNC(Nc1ncnc2c(CN[C@H](CO)CS)c[nH]c12)c1c[nH]c2c(N)ncnc12
• InChI: InChI=1S/C25H38N10OS/c1-2-3-4-5-6-7-8-27-24(18-11-30-21-20(18)32-14-33-23(21)26)35-25-22-19(31-15-34-25)16(10-29-22)9-28-17(12-36)13-37/h10-11,14-15,17,24,27-30,36-37H,2-9,12-13H2,1H3,(H2,26,32,33)(H,31,34,35)/t17-,24?/m1/s1
• InChIKey: OUZHCJOZCXBLDG-BPNWFJGMSA-N
• XLogP: 3.25
• TPSA: 165.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol?

The IUPAC name of (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol (CID 137412807) is (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol.

What is the SMILES notation for (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol?

The canonical SMILES for (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol is CCCCCCCCNC(Nc1ncnc2c(CN[C@H](CO)CS)c[nH]c12)c1c[nH]c2c(N)ncnc12.

What is the InChIKey of (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol?

The InChIKey is OUZHCJOZCXBLDG-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H38N10OS/c1-2-3-4-5-6-7-8-27-24(18-11-30-21-20(18)32-14-33-23(21)26)35-25-22-19(31-15-34-25)16(10-29-22)9-28-17(12-36)13-37/h10-11,14-15,17,24,27-30,36-37H,2-9,12-13H2,1H3,(H2,26,32,33)(H,31,34,35)/t17-,24?/m1/s1.

What are the key properties of (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol?

(2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol has a molecular weight of 526.72 g/mol, XLogP of 3.25, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol is sourced from PubChem (CID 137412807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).