N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C56H62N16O12 — CID 59418818

About N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 59418818) has the molecular formula C56H62N16O12 and a molecular weight of 1151.21 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
• PubChem CID: 59418818
• Molecular Formula: C56H62N16O12
• Molecular Weight: 1151.21 g/mol
• Exact Mass: 1150.47
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
• SMILES: O=C(CO)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(C#CCNC(=O)Nc4cccc(NC(=O)NCC#Cc5nc(N[C@H](CO)Cc6ccccc6)c6ncn([C@@H]7C[C@H](NC(=O)CO)[C@@H](O)[C@H]7O)c6n5)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C56H62N16O12/c73-25-35(20-31-10-3-1-4-11-31)61-51-45-53(71(29-59-45)39-23-37(47(79)49(39)81)65-43(77)27-75)69-41(67-51)16-8-18-57-55(83)63-33-14-7-15-34(22-33)64-56(84)58-19-9-17-42-68-52(62-36(26-74)21-32-12-5-2-6-13-32)46-54(70-42)72(30-60-46)40-24-38(48(80)50(40)82)66-44(78)28-76/h1-7,10-15,22,29-30,35-40,47-50,73-76,79-82H,18-21,23-28H2,(H,65,77)(H,66,78)(H2,57,63,83)(H2,58,64,84)(H,61,67,69)(H,62,68,70)/t35-,36-,37-,38-,39+,40+,47+,48+,49-,50-/m0/s1
• InChIKey: BEMCKUGBTGIWPE-STQKNLCMSA-N
• XLogP: -1.37
• TPSA: 413.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.21
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 59418818) is N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is O=C(CO)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(C#CCNC(=O)Nc4cccc(NC(=O)NCC#Cc5nc(N[C@H](CO)Cc6ccccc6)c6ncn([C@@H]7C[C@H](NC(=O)CO)[C@@H](O)[C@H]7O)c6n5)c4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

The InChIKey is BEMCKUGBTGIWPE-STQKNLCMSA-N. The full InChI is InChI=1S/C56H62N16O12/c73-25-35(20-31-10-3-1-4-11-31)61-51-45-53(71(29-59-45)39-23-37(47(79)49(39)81)65-43(77)27-75)69-41(67-51)16-8-18-57-55(83)63-33-14-7-15-34(22-33)64-56(84)58-19-9-17-42-68-52(62-36(26-74)21-32-12-5-2-6-13-32)46-54(70-42)72(30-60-46)40-24-38(48(80)50(40)82)66-44(78)28-76/h1-7,10-15,22,29-30,35-40,47-50,73-76,79-82H,18-21,23-28H2,(H,65,77)(H,66,78)(H2,57,63,83)(H2,58,64,84)(H,61,67,69)(H,62,68,70)/t35-,36-,37-,38-,39+,40+,47+,48+,49-,50-/m0/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 1151.21 g/mol, XLogP of -1.37, 20 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 59418818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).