[(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid

[(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid (PubChem CID 129234382) has the molecular formula C68H120N12O23P2 and a molecular weight of 1535.72 g/mol. Its IUPAC name is [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name	[(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid
PubChem CID	129234382
Molecular Formula	C68H120N12O23P2
Molecular Weight	1535.72 g/mol
Exact Mass	1534.81
IUPAC Name	[(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid
SMILES	COC(C)(C)P(=O)(O)OC[C@H]1C[C@@H](n2cnc3c(C)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO)(COCCC(=O)NCCCNC(=O)CCCCO)COCCC(=O)NCCCNC(=O)CCCCO
InChI	InChI=1S/C68H120N12O23P2/c1-51-65-66(76-49-75-51)80(50-77-65)53-40-52(44-101-104(93,94)67(2,3)97-4)56(42-53)103-105(95,96)102-45-54-41-55(84)43-79(54)64(92)24-10-8-6-5-7-9-23-63(91)78-68(46-98-37-25-60(88)72-31-17-28-69-57(85)20-11-14-34-81,47-99-38-26-61(89)73-32-18-29-70-58(86)21-12-15-35-82)48-100-39-27-62(90)74-33-19-30-71-59(87)22-13-16-36-83/h49-50,52-56,81-84H,5-48H2,1-4H3,(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,78,91)(H,93,94)(H,95,96)/t52-,53-,54+,55-,56+/m1/s1
InChIKey	PXPGHRQTAVDWPN-AUMAKTOVSA-N
XLogP	2.69
TPSA	487.74 Å²
H-Bond Donors	13
H-Bond Acceptors	25
Rotatable Bonds	60
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid?

The IUPAC name of [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid (CID 129234382) is [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid.

What is the SMILES notation for [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid?

The canonical SMILES for [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid is COC(C)(C)P(=O)(O)OC[C@H]1C[C@@H](n2cnc3c(C)ncnc32)C[C@@H]1OP(=O)(O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO)(COCCC(=O)NCCCNC(=O)CCCCO)COCCC(=O)NCCCNC(=O)CCCCO.

What is the InChIKey of [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid?

The InChIKey is PXPGHRQTAVDWPN-AUMAKTOVSA-N. The full InChI is InChI=1S/C68H120N12O23P2/c1-51-65-66(76-49-75-51)80(50-77-65)53-40-52(44-101-104(93,94)67(2,3)97-4)56(42-53)103-105(95,96)102-45-54-41-55(84)43-79(54)64(92)24-10-8-6-5-7-9-23-63(91)78-68(46-98-37-25-60(88)72-31-17-28-69-57(85)20-11-14-34-81,47-99-38-26-61(89)73-32-18-29-70-58(86)21-12-15-35-82)48-100-39-27-62(90)74-33-19-30-71-59(87)22-13-16-36-83/h49-50,52-56,81-84H,5-48H2,1-4H3,(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,78,91)(H,93,94)(H,95,96)/t52-,53-,54+,55-,56+/m1/s1.

What are the key properties of [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid?

Where does this data come from?

All data for [(1R,2S,4R)-2-[[(2S,4R)-1-[10-[[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-10-oxodecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(6-methylpurin-9-yl)cyclopentyl]methoxy-(2-methoxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 129234382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).